1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH)

0.0002

(-)-epicatechin gallate

Plasmodium falciparum

IC50: 0.2 microM

0.0002

(-)-epigallocatechin gallate

Plasmodium falciparum

IC 50: 0.2 microM

0.0005

(-)-gallocatechin gallate

Plasmodium falciparum

IC50: 0.5 microM

0.099

(2E)-1-[4-(1H-pyrrol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

Mycobacterium tuberculosis

pH and temperature not specified in the publication

0.2475

(2E)-3-(4-methoxyphenyl)-1-[4-(1H-pyrrol-1-yl)phenyl]prop-2-en-1-one

Mycobacterium tuberculosis

pH and temperature not specified in the publication

0.198

(2E)-3-(4-methylphenyl)-1-[4-(1H-pyrrol-1-yl)phenyl]prop-2-en-1-one, (2E)-3-(6-fluorocyclohexa-1,5-dien-1-yl)-1-[4-(1H-pyrrol-1-yl)phenyl]prop-2-en-1-one

Mycobacterium tuberculosis

pH and temperature not specified in the publication

0.0792

(2E)-3-[(4Z)-4-ethylidenecyclohexa-1,5-dien-1-yl]-1-[4-(1H-pyrrol-1-yl)phenyl]prop-2-en-1-one

Mycobacterium tuberculosis

pH and temperature not specified in the publication

0.0004

(4-(9H-fluoren-9-yl) piperazin-1-yl)-(4-methylbenzyl)-methanone

Mycobacterium tuberculosis

23°C, pH not specified in the publication

0.00157

(4-(9H-fluoren-9-yl)piperazin-1-yl) (2,5-difluorophenyl)methanone

Mycobacterium tuberculosis

pH 7.0, 25°C

0.000361

(4-(9H-fluoren-9-yl)piperazin-1-yl) (2-fluorophenyl)methanone

Mycobacterium tuberculosis

pH 7.0, 25°C

0.00024

(4-(9H-fluoren-9-yl)piperazin-1-yl) (3-fluorophenyl)methanone

Mycobacterium tuberculosis

pH 7.0, 25°C

0.00025

(4-(9H-Fluoren-9-yl)piperazin-1-yl) (3-tolyl)methanone

Mycobacterium tuberculosis

pH 7.0, 25°C

0.00169

(4-(9H-fluoren-9-yl)piperazin-1-yl) (4-chlorophenyl)methanone

Mycobacterium tuberculosis

pH 7.0, 25°C

0.000397

(4-(9H-fluoren-9-yl)piperazin-1-yl) (4-fluorophenyl)methanone

Mycobacterium tuberculosis

pH 7.0, 25°C

0.0029

(4-(9H-fluoren-9-yl)piperazin-1-yl) (4-methoxyphenyl)methanone

Mycobacterium tuberculosis

pH 7.0, 25°C

0.000222

(4-(9H-fluoren-9-yl)piperazin-1-yl) (4-tolyl)methanone

Mycobacterium tuberculosis

pH 7.0, 25°C

0.000183

(4-(9H-fluoren-9-yl)piperazin-1-yl) (phenyl)methanone

Mycobacterium tuberculosis

pH 7.0, 25°C

0.00104

(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-(1H-indole-5-carbonyl)-methanone

Mycobacterium tuberculosis

23°C, pH not specified in the publication

0.00189

(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-(4-methylbenzyl)-methanone

Mycobacterium tuberculosis

23°C, pH not specified in the publication

0.00204

(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-benzyl-methanone

Mycobacterium tuberculosis

23°C, pH not specified in the publication

0.1

(5Z)-3-(3-chlorophenyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

IC50 above 0.1 mM

0.1

(5Z)-3-(3-chlorophenyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

IC50 above 0.1 mM

0.1

(5Z)-3-(3-fluorophenyl)-5-(furan-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

IC50 above 0.1 mM

0.1

(5Z)-3-(4-fluorophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

IC50 above 0.1 mM

0.1

(5Z)-3-(4-methoxyphenyl)-5-(phenylmethylidene)-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

IC50 above 0.1 mM

0.1

(5Z)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

IC50 above 0.1 mM

0.1

(5Z)-3-(4-methoxyphenyl)-5-[[4-(1-methylethyl)phenyl]methylidene]-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

IC50 above 0.1 mM

0.00016

(5Z)-3-[3-chloro-4-(2-methylprop-1-en-1-yl)phenyl]-5-[(5,6-dihydroxy-1,6-dihydropyridazin-3-yl)methylidene]-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

predicted value, pH not specified in the publication, temperature not specified in the publication

724544

0.05

(5Z)-3-[4-(diethylamino)phenyl]-5-[(4-methoxyphenyl)methylidene]-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

0.05

(5Z)-5-(anthracen-9-ylmethylidene)-3-(4-methoxyphenyl)-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

insoluble above 0.05 mM

0.025

(5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-(4-hydroxyphenyl)-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

0.000035

(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

0.1

(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-ethyl-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

IC50 above 0.1 mM

0.01

(5Z)-5-[(3-hydroxy-5-methoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

0.1

(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-phenyl-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

IC50 above 0.1 mM

0.03

(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

0.09858

(5Z)-5-[(4-methoxynaphthalen-1-yl)methylidene]-3-(4-methoxyphenyl)-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

insoluble above 0.05 mM

0.00014

(5Z)-5-[(5,6-dihydroxy-1,6-dihydropyridazin-3-yl)methylidene]-2-thioxo-3-(3,4,5-trimethylcyclohex-1-en-1-yl)-1,3-thiazolidin-4-one

Plasmodium falciparum

predicted value, pH not specified in the publication, temperature not specified in the publication

724544

0.00017

(5Z)-5-[(5,6-dihydroxy-1,6-dihydropyridazin-3-yl)methylidene]-3-(7-ethenyl-2,3-dihydro-1H-inden-5-yl)-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

predicted value, pH not specified in the publication, temperature not specified in the publication

724544

0.1

(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-3-ethyl-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

IC50 above 0.1 mM

0.025

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-hydroxyphenyl)-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

0.1

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(4-methoxyphenyl)-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

IC50 above 0.1 mM

0.00087

(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

0.006

(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

0.035

(5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

0.00098

(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

0.1

(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

IC50 above 0.1 mM

0.0061

(5Z)-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

0.0285

(5Z)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

0.0017

(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

0.03025

(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-methyl-2-thioxo-1,3-thiazolidin-4-one

Plasmodium falciparum

0.1

(E)-1-benzyl-2-methyl-3-[2-(pyridin-3-yl)vinyl]-4-pyridone

Escherichia coli

IC50: higher than 0.100 mM

0.0084

1,3-bis(2,6-dichlorobenzyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.0084 mM

0.02

1,3-dibenzyl-2-methyl-4-pyridone

Escherichia coli

IC50: 0.020 mM

0.0007

1-(2,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole

Francisella tularensis

pH not specified in the publication, temperature not specified in the publication

725668

0.05

1-(2-(4-(1H-pyrrol-1-yl)phenoxy)acetyl)-4-methylenetetrahydropyridazine-3,6-dione

Mycobacterium tuberculosis

at pH 6.8 and 25°C

764272

0.0156

1-(2-bromobenzyl)-3-phenylthiourea

Mycobacterium tuberculosis

pH and temperature not specified in the publication

764627

0.0177

1-(2-chlorobenzyl)-3-(4-nitrophenyl)thiourea

Mycobacterium tuberculosis

pH and temperature not specified in the publication

764627

0.0015

1-(2-chlorobenzyl)-4-(naphthalen-1-ylmethoxy)pyridin-2(1H)-one

Bacillus anthracis

0.0011

1-(2-chlorobenzyl)-4-(naphthalen-2-ylmethoxy)pyridin-2(1H)-one

Bacillus anthracis

0.0021

1-(2-chlorobenzyl)-4-hexylpyridin-2(1H)-one

Yersinia pestis

pH 6.8, 25°C

726501

0.028

1-(2-chlorobenzyl)-4-[3-(1H-imidazol-1-yl)propoxy]pyridin-2(1H)-one

Bacillus anthracis

0.0008

1-(2-chlorobenzyl)-4-[3-(1H-indol-1-yl)propoxy]pyridin-2(1H)-one

Bacillus anthracis

0.0003

1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole

Francisella tularensis

pH not specified in the publication, temperature not specified in the publication

725668

0.0015

1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one

Yersinia pestis

pH 6.8, 25°C

726501

0.00034 - 0.0033

1-(3-chlorobenzyl)-3-(2,6-dichlorobenzyl)-2-methylpyridin-4(1H)-one

0.01387

1-(3-chlorocyclohexyl)-4-[(2-fluorophenyl)carbonyl]piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00605

1-(3-chlorocyclohexyl)-4-[(3,4-dichlorophenyl)carbonyl]piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00099

1-(3-chlorocyclohexyl)-4-[(3,4-dimethylphenyl)carbonyl]piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00673

1-(3-chlorocyclohexyl)-4-[(3-chlorophenyl)carbonyl]piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00943

1-(3-chlorocyclohexyl)-4-[(3-methylphenyl)carbonyl]piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00974

1-(3-chlorocyclohexyl)-4-[(4-fluorophenyl)carbonyl]piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00307

1-(3-chlorocyclohexyl)-4-[(4-methylphenyl)carbonyl]piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.0008

1-(4-amino-2-chlorobenzyl)-4-(benzyloxy)pyridin-2(1H)-one

Bacillus anthracis

0.00029

1-(4-aminobenzyl)-3-(2,6-dichlorobenzyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.00029 mM

0.0003

1-(4-chlorobenzyl)-5,6-dimethyl-1H-benzimidazole

Francisella tularensis

pH not specified in the publication, temperature not specified in the publication

725668

0.001

1-(4-methyl-1,3-thiazol-2-yl)-1-(5-[[6-(morpholin-4-yl)pyridin-2-yl]amino]-1,3,4-thiadiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

IC 50 above 0.001 mM, at 37°C, pH not specified in the publication

0.000299

1-(4-methyl-1,3-thiazol-2-yl)-1-(5-[[6-(piperidin-1-yl)pyridin-2-yl]amino]-1,3,4-thiadiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

at 37°C, pH not specified in the publication

0.000018

1-(4-methyl-1,3-thiazol-2-yl)-1-(5-[[6-(trifluoromethyl)pyridin-2-yl]amino]-1,3,4-thiadiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

at 37°C, pH not specified in the publication

0.001

1-(4-methyl-1,3-thiazol-2-yl)-1-[5-[(1-methyl-1H-1,2,3-triazol-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethan-1-ol

Mycobacterium tuberculosis

IC 50 above 0.001 mM, at 37°C, pH not specified in the publication

0.000386

1-(4-methyl-1,3-thiazol-2-yl)-1-[5-[(pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]ethan-1-ol

Mycobacterium tuberculosis

at 37°C, pH not specified in the publication

0.001

1-(4-methyl-1,3-thiazol-2-yl)-1-[5-[(pyrimidin-2-yl)amino]-1,3,4-thiadiazol-2-yl]ethan-1-ol

Mycobacterium tuberculosis

IC 50 above 0.001 mM, at 37°C, pH not specified in the publication

0.000046

1-(5-[[5-bromo-6-(trifluoromethyl)pyridin-2-yl]amino]-1,3,4-thiadiazol-2-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

at 37°C, pH not specified in the publication

0.00009

1-(9H-fluoren-9-yl)-4-(phenylcarbonyl)piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.0004

1-(9H-fluoren-9-yl)-4-[(4-methylphenyl)carbonyl]piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.0315

1-(cyclohexylmethyl)-4-(phenylcarbonyl)piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.0045

1-benzyl-2-butyl-3-(2,6-dichlorobenzyl)-4-pyridone

Escherichia coli

IC50: 0.0045 mM

0.0015

1-benzyl-2-methyl-3-(2,4,6-trichlorobenzyl)-4-pyridone

Escherichia coli

IC50: 0.0015 mM

0.0029

1-benzyl-2-methyl-3-phenyl-4-pyridone

Escherichia coli

IC50: 0.0029 mM

0.1

1-benzyl-2-methyl-3-vinyl-4-pyridone

Escherichia coli

IC50: higher than 0.100 mM

0.1

1-benzyl-2-methyl-3-[2-(pyridin-3-yl)ethyl]-4-pyridone

Escherichia coli

IC50: higher than 0.100 mM

0.002

1-benzyl-3-(2,4-dichlorobenzyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.0020 mM

0.00078

1-benzyl-3-(2,6-dichlorobenzyl)-2-ethyl-4-pyridone

Escherichia coli

IC50: 0.00078 mM

0.0003

1-benzyl-3-(2,6-dichlorobenzyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.00030 mM

0.0027

1-benzyl-3-(2,6-difluorobenzyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.0027 mM

0.0043

1-benzyl-3-(2,6-dimethylbenzyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.0043 mM

0.00039

1-benzyl-3-(2-chloro-6-fluorobenzyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.00039 mM

0.0042

1-benzyl-3-(2-chlorobenzyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.0042 mM

0.061

1-benzyl-3-butyl-2-methyl-4-pyridone

Escherichia coli

IC50: 0.061 mM

0.0068

1-benzyl-4-(benzyloxy)pyridin-2(1H)-one

Bacillus anthracis

0.042

1-benzyl-4-decylpyridin-2(1H)-one

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.1

1-benzyl-4-hydroxypyridin-2(1H)-one

0.1

1-benzyl-4-[3-(9H-carbazol-9-yl)propoxy]pyridin-2(1H)-one

0.000845

1-bicyclo[2.2.1]hept-2-yl-N-biphenyl-3-yl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00031

1-butyl-3-(2,6-dichlorobenzyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.00031 mM

0.00125

1-butyl-5-(2,4-dichlorophenoxy)-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.001

1-butyl-5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00063

1-butyl-5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00036

1-cycloheptyl-N-(2'-hydroxy-1,1':3',1''-terphenyl-4'-yl)-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.0051

1-cyclohexyl-4-(2,3-dihydro-1H-indol-1-ylcarbonyl)pyrrolidin-2-one

Mycobacterium tuberculosis

0.03886

1-cyclohexyl-4-(phenylcarbonyl)piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00641

1-cyclohexyl-4-([4-[(4-fluorophenyl)(phenyl)methyl]piperazin-1-yl]carbonyl)pyrrolidin-2-one

Mycobacterium tuberculosis

0.00518

1-cyclohexyl-4-([4-[(4-methylphenyl)(phenyl)methyl]piperazin-1-yl]carbonyl)pyrrolidin-2-one

Mycobacterium tuberculosis

0.01762

1-cyclohexyl-4-[(3,4-dichlorophenyl)carbonyl]piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.01664

1-cyclohexyl-4-[(4-methylphenyl)carbonyl]piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.01066

1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00351

1-cyclohexyl-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.05602

1-cyclohexyl-N-(2,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.0565

1-cyclohexyl-N-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.01005

1-cyclohexyl-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.03137

1-cyclohexyl-N-(2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00039

1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00149

1-cyclohexyl-N-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00314

1-cyclohexyl-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.000062

1-cyclohexyl-N-(3,5-diphenyl-4-hydroxyl)phenyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

best inhibitor of the sreening with an IC50: 62 nanoM

675309

0.01679

1-cyclohexyl-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.01059

1-cyclohexyl-N-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.0145

1-cyclohexyl-N-(4-iodophenyl)-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00257

1-cyclohexyl-N-(9-ethyl-9H-carbazol-2-yl)-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00139

1-cyclohexyl-N-9H-fluoren-4-yl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00014

1-cyclohexyl-N-[(2'-hydroxy-1,1':3',1''-terphenyl-5'-yl)methyl]-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00555

1-cyclohexyl-N-[3-(1-methylethyl)phenyl]-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.0013

1-cyclohexyl-N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00022

1-cyclohexylmethyl-3-(2,6-dichlorobenzyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.00022 mM

0.00129

1-cyclooctyl-N-(2'-hydroxy-1,1':3',1''-terphenyl-4'-yl)-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.0015

1-cyclopropyl-5-(2,3-dichlorophenoxy)-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00048

1-cyclopropyl-5-(2,4-dichlorophenoxy)-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00317

1-cyclopropyl-5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00643

1-cyclopropyl-5-(2,6-dichlorophenoxy)-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00022

1-decyl-3-(2,6-dichlorobenzyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.00022 mM

0.055

1-[(2-chlorophenyl)methyl]-4-decylpyridin-2(1H)-one

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.00032

1-[(2H-1,3-benzodioxol-5-yl)methyl]-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole

Francisella tularensis subsp. tularensis

pH and temperature not specified in the publication

0.0003

1-[(3,4-dichlorophenyl)methyl]-5,6-dimethyl-1H-benzimidazole

Francisella tularensis subsp. tularensis

pH and temperature not specified in the publication

0.00136

1-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole

Francisella tularensis subsp. tularensis

pH and temperature not specified in the publication

0.00185

1-[(3,4-dimethylphenyl)carbonyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.1

1-[(3-amino-2-methylphenyl)methyl]-4-decylpyridin-2(1H)-one

Yersinia pestis

IC50 above 0.1 mM, wild type enzyme, at pH 8.0 and 30°C

0.00774

1-[(3-chlorophenyl)carbonyl]-4-(cyclohexylmethyl)piperidine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.01547

1-[(3-methylphenyl)carbonyl]-4-(4-nitrocyclohexyl)piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.000005

1-[(4-methoxy-3-methylphenyl)methyl]-1,5,6,7-tetrahydroindeno[5,6-d]imidazole

Francisella tularensis subsp. tularensis

pH and temperature not specified in the publication

0.00014

1-[(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole

Francisella tularensis subsp. tularensis

pH and temperature not specified in the publication

0.00626

1-[(4-methylphenyl)carbonyl]-4-[3-(trifluoromethyl)cyclohexyl]piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.000018

1-[1-(3,4-dichlorophenyl)ethyl]-1,5,6,7-tetrahydroindeno[5,6-d]imidazole

Francisella tularensis subsp. tularensis

pH and temperature not specified in the publication

0.000014

1-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole

Francisella tularensis subsp. tularensis

pH and temperature not specified in the publication

0.0037

1-[1-(3,4-dichlorophenyl)ethyl]-5,6-dimethyl-1H-benzimidazole

Francisella tularensis subsp. tularensis

pH and temperature not specified in the publication

0.00089

1-[1-(3,4-dichlorophenyl)ethyl]-5,7-dihydro-1H-furo[3,4-f]benzimidazole

Francisella tularensis subsp. tularensis

pH and temperature not specified in the publication

0.00024

1-[1-(3,4-dichlorophenyl)ethyl]-6,6-dimethyl-1,5,6,7-tetrahydroindeno[5,6-d]imidazole

Francisella tularensis subsp. tularensis

pH and temperature not specified in the publication

0.00017

1-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]-2-phenylethane-1,2-dione

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.000057

1-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]propane-1,2-dione

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.0008

1-[4-(2-hydroxy-4-propylphenoxy)phenyl]ethanone

Bacillus anthracis

A0A348A0U3

0.001

1-[5-(3-bromo-4-fluoroanilino)-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

IC 50 above 0.001 mM, at 37°C, pH not specified in the publication

0.000894

1-[5-[(1-methyl-1H-pyrazol-3-yl)amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

at 37°C, pH not specified in the publication

0.001

1-[5-[(1-methyl-1H-pyrazol-4-yl)amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

IC 50 above 0.001 mM, at 37°C, pH not specified in the publication

0.000741

1-[5-[(2-methoxypyridin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

at 37°C, pH not specified in the publication

0.001

1-[5-[(2-methylpyridin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

IC 50 above 0.001 mM, at 37°C, pH not specified in the publication

0.000179

1-[5-[(5-bromo-6-methylpyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

at 37°C, pH not specified in the publication

0.000197

1-[5-[(5-bromopyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

at 37°C, pH not specified in the publication

0.000363

1-[5-[(5-fluoropyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

at 37°C, pH not specified in the publication

0.001

1-[5-[(5-methylpyridin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

IC 50 above 0.001 mM, at 37°C, pH not specified in the publication

0.000013

1-[5-[(6-bromopyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

at 37°C, pH not specified in the publication

0.000077

1-[5-[(6-cyclopropylpyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

at 37°C, pH not specified in the publication

0.000551

1-[5-[(6-fluoropyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

at 37°C, pH not specified in the publication

0.000264

1-[5-[(6-methoxypyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

at 37°C, pH not specified in the publication

0.00026

1-[5-[(6-methylpyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

at 37°C, pH not specified in the publication

0.001

1-[5-[(6-methylpyridin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethan-1-ol

Mycobacterium tuberculosis

IC 50 above 0.001 mM, at 37°C, pH not specified in the publication

0.00034

1-[9-[4-(1H-indol-5-ylcarbonyl)piperazin-1-yl]-9H-fluoren-1-yl]ethanone

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00204

1-[bis(4-fluorophenyl)methyl]-4-(phenylcarbonyl)piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00189

1-[bis(4-fluorophenyl)methyl]-4-[(4-methylphenyl)carbonyl]piperazine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.0047

2,13-dioxapentacyclo[18.2.2.23,6.29,12.214,17]triaconta-1(22),3,5,9,11,14,16,20,23,25,27,29-dodecaene-4,15-diol

Mycobacterium tuberculosis

at pH 6.8 and 25°C

764278

0.00011

2-(2'-amino-4'-chloro-phenoxy)-5-chloro-phenol

Plasmodium falciparum

pH 7.5, 25°C

0.00012

2-(2,4-dichlorophenoxy)-5-(2-ethylbutyl)phenol

Plasmodium falciparum

0.00013 - 0.00029

2-(2,4-dichlorophenoxy)-5-(2-methylbutyl)phenol

0.000096 - 0.00018

2-(2,4-dichlorophenoxy)-5-(2-methylpropyl)phenol

0.000051 - 0.000076

2-(2,4-dichlorophenoxy)-5-(2-phenylethyl)phenol

0.1

2-(2,4-dichlorophenoxy)-5-(2H-tetrazol-5-yl)phenol

Plasmodium falciparum

0.000063 - 0.00012

2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol

0.000021 - 0.00044

2-(2,4-dichlorophenoxy)-5-(3-phenylpropyl)phenol

0.00005 - 0.00044

2-(2,4-dichlorophenoxy)-5-(4-phenylbutyl)phenol

0.00064

2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phenol

Plasmodium falciparum

0.00084

2-(2,4-dichlorophenoxy)-5-(pyridin-3-ylmethyl)phenol

Plasmodium falciparum

0.00011 - 0.00012

2-(2,4-dichlorophenoxy)-5-ethylphenol

0.0002 - 0.0008

2-(2,4-dichlorophenoxy)-5-methylphenol

0.000091 - 0.00021

2-(2,4-dichlorophenoxy)-5-propylphenol

0.033

2-(2,4-dichlorophenoxy)-5-pyridin-3-ylphenol

Plasmodium falciparum

0.00044 - 0.0013

2-(2,4-dichlorophenoxy)-5-[(2-methylphenyl)methyl]phenol

0.00023 - 0.00087

2-(2,4-dichlorophenoxy)-5-[(3-methylphenyl)methyl]phenol

0.000038 - 0.01

2-(2,4-dichlorophenoxy)-5-[(4-fluorophenyl)methyl]phenol

0.000029 - 0.00064

2-(2,4-dichlorophenoxy)-5-[(pyridin-2-yl)methyl]phenol

0.000042 - 0.00084

2-(2,4-dichlorophenoxy)-5-[(pyridin-3-yl)methyl]phenol

0.0036

2-(2,4-dinitrophenoxy)-5-propylphenol

Bacillus anthracis

A0A348A0U3

0.00011

2-(2-amino-4-chlorophenoxy)-5-chlorophenol

Plasmodium falciparum

Q9BJJ9

pH not specified in the publication, temperature not specified in the publication

725168

0.007

2-(2-aminophenoxy)-5-chlorophenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.002

2-(2-aminophenoxy)-5-decylphenol

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.00004

2-(2-chloro-4-fluorophenyl)-N-(4-((3,5-dimethyl-1H-pyrazol-1-yl)-methyl)phenyl)acetamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.0005

2-(2-chloro-4-nitrophenoxy)-5-propylphenol

Bacillus anthracis

A0A348A0U3

0.004

2-(2-chlorophenoxy)-5-decylphenol

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.00616

2-(2-methyl-4-oxoquinazolin-3(4H)-yl)-N-(6-nitrobenzo[d]thiazol-2-yl)acetamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00601

2-(2-methyl-4-oxoquinazolin-3(4H)-yl)-N-(thiophen-2-ylmethyl)acetamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00892

2-(2-methyl-4-oxoquinazolin-3(4H)-yl)-N-phenylacetamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.0033

2-(2-[(benzylamino)methyl]-4-chlorophenoxy)-5-chlorophenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.000046

2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methyl phenol

Arabidopsis thaliana

in 10 mM sodium phosphate, pH 7.2, at 25°C

689612

0.0203

2-(3-hydroxymethyl-phenoxy)-5-propylphenol

Bacillus anthracis

A0A348A0U3

0.008

2-(3-nitrophenoxy)-5-propylphenol

Bacillus anthracis

A0A348A0U3

larger than 0.008 mM

0.0126

2-(4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl)-5,6,7,8-tetrabromo-2,3-dihydrophthalazine-1,4-dione

Mycobacterium tuberculosis

at pH 6.8 and 25°C

764272

0.0311

2-(4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoyl)-5,6,7,8-tetrachloro-2,3-dihydrophthalazine-1,4-dione

Mycobacterium tuberculosis

at pH 6.8 and 25°C

764272

0.00036

2-(4-amino-2-chlorophenoxy)-5-chlorophenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.0071

2-(4-aminophenoxy)-5-chlorophenol

Bacillus anthracis

A0A348A0U3

0.003

2-(4-aminophenoxy)-5-decylphenol

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.0088

2-(4-aminophenoxy)-5-propylphenol

Bacillus anthracis

A0A348A0U3

0.001

2-(4-chlorophenoxy)-5-(1H-1,2,3-triazol-1-yl)phenol

Mycobacterium tuberculosis

pH and temperature not specified in the publication

0.004

2-(4-chlorophenoxy)-5-cyclohexylphenol, 2-(4-chlorophenoxy)-5-hexylphenol

Mycobacterium tuberculosis

pH and temperature not specified in the publication

0.001

2-(4-chlorophenoxy)-5-[4-(1H-1,2,3-triazol-1-yl)butyl]phenol

Mycobacterium tuberculosis

pH and temperature not specified in the publication

0.0036

2-(4-methanesulfinylphenoxy)-5-propylphenol

Bacillus anthracis

A0A348A0U3

0.0022

2-(4-methanesulfonylphenoxy)-5-propylphenol

Bacillus anthracis

A0A348A0U3

0.0006

2-(4-methylsulfanylphenoxy)-5-propylphenol

Bacillus anthracis

A0A348A0U3

0.0011

2-(4-nitrophenoxy)-5-propylphenol

Bacillus anthracis

A0A348A0U3

0.000055

2-(4-[[(2,3-dihydro-1-benzofuran-6-ylmethyl)amino]methyl]-2-hydroxyphenoxy)-5-methylbenzonitrile

Plasmodium falciparum

predicted IC50

0.06

2-(5-chlorothiophen-2-yl)-N-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]quinoline-4-carboxamide

Plasmodium falciparum

0.00716

2-(6-chloro-2-methyl-4-oxoquinazolin-3(4H)-yl)-N-(2-chloro-5-(trifluoromethyl)phenyl)acetamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00452

2-(6-chloro-2-methyl-4-oxoquinazolin-3(4H)-yl)-N-(furan-2-ylmethyl)acetamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00676

2-(6-chloro-2-methyl-4-oxoquinazolin-3(4H)-yl)-N-(thiophen-2-ylmethyl)acetamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00312

2-(6-chloro-2-methyl-4-oxoquinazolin-3(4H)-yl)-N-phenylacetamide

0.00452

2-(6-chloro-2-methyl-4-oxoquinazolin-3(4H)-yl)-N-[(furan-2-yl)methyl]acetamide

Mycobacterium tuberculosis

pH and temperature not specified in the publication

0.00456

2-(6-chloro-4-oxoquinazolin-3(4H)-yl)-N-(2-chloro-5-(trifluoromethyl)phenyl)acetamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00312

2-(6-chloro-4-oxoquinazolin-3(4H)-yl)-N-(furan-2-ylmethyl)acetamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00712

2-(6-chloro-4-oxoquinazolin-3(4H)-yl)-N-(thiophen-2-ylmethyl)acetamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00778

2-(6-chloro-4-oxoquinazolin-3(4H)-yl)-N-phenylacetamide

0.00456

2-(6-chloro-4-oxoquinazolin-3(4H)-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

Mycobacterium tuberculosis

pH and temperature not specified in the publication

0.0005

2-(biphenyl-3-yloxy)-5-propylphenol

Bacillus anthracis

A0A348A0U3

0.00625

2-(biphenyl-4-yloxy)-5-chlorophenol

Bacillus anthracis

A0A348A0U3

larger than 0.00625 mM

0.1

2-(dimethylamino)ethyl 3-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoate

Plasmodium falciparum

IC50 above 0.1 mM

0.1

2-(dimethylamino)ethyl 6-[(5Z)-4-oxo-5-(phenylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]hexanoate

Plasmodium falciparum

IC50 above 0.1 mM

0.0023

2-(ethanesulfonyl)-6-[2-[(E)-(hydroxyimino)methyl]-4-(trifluoromethyl)phenoxy]-2,3,1-benzodiazaborinin-1(2H)-ol

Mycobacterium tuberculosis

pH 6.8, 23°C

0.00003

2-(ethanesulfonyl)-7-[2-[(Z)-(hydroxyimino)methyl]-4-(trifluoromethyl)phenoxy]-2,3,1-benzodiazaborinin-1(2H)-ol

Mycobacterium tuberculosis

pH 6.8, 23°C

0.0000053 - 0.0000503

2-(o-tolyloxy)-5-hexylphenol

0.0003

2-decyl-1-methyl-5-(2-methylphenoxy)pyridin-4(1H)-one

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.05

2-decyl-1-methyl-5-(4-nitrophenoxy)pyridin-4(1H)-one

Yersinia pestis

IC50 above 0.05 mM, wild type enzyme, at pH 8.0 and 30°C

0.0000013 - 0.0008

2-phenoxy-5-propylphenol

0.002

2-phenoxy-5-tetradecylphenol

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.018

2-[(2-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

Mycobacterium tuberculosis

at pH 7.0 and 25°C

0.05

2-[(3-chlorophenyl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)quinoline-4-carboxamide

Plasmodium falciparum

0.01

2-[(E)-[(4-phenyl-1,3-thiazol-2-yl)imino]methyl]phenol

Plasmodium falciparum

above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction

0.01

2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)imino]methyl]phenol

Plasmodium falciparum

above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction

0.000037

2-[2-(dimethylamino)-4-sulfanylphenoxy]-5-[[(2-phenylethyl)amino]methyl]phenol

Plasmodium falciparum

predicted IC50

0.01

2-[2-[(benzylamino)methyl]phenoxy]-5-chlorophenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.006

2-[3-(2-hydroxy-ethyl)phenoxy]-5-propylphenol

Bacillus anthracis

A0A348A0U3

0.00016

2-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]-2-oxoacetamide

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.003

2-[4-(benzylamino)-2-chlorophenoxy]-5-chlorophenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.01

3,7-dihydroxy-flavone

Plasmodium falciparum

IC50: 10 microM

0.0237

3-(2,4-dichlorophenoxy)-6-methoxypyridin-2(1H)-one

Bacillus anthracis

0.011

3-(2,6-dichlorobenzyl)-1,2-dimethyl-4-pyridone

Escherichia coli

IC50: 0.011 mM

0.0018

3-(2,6-dichlorobenzyl)-1-(4-nitrobenzyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.0018 mM

0.0018

3-(2,6-dichlorobenzyl)-1-(5-hydroxypentyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.0018 mM

0.00047

3-(2,6-dichlorobenzyl)-1-furfuryl-2-methyl-4-pyridone

Escherichia coli

IC50: 0.00047 mM

0.0018

3-(2,6-dichlorobenzyl)-2-methyl-1-(2-methyl-2-[[3-(trifluoromethyl)benzyl]sulfanyl]propyl)pyridin-4(1H)-one

Escherichia coli

wild type enzyme, in 0.1 M sodium N-(2-acetamido)-iminodiacetic acid (pH 6.5)

687327

0.00035 - 0.038

3-(2,6-dichlorobenzyl)-2-methyl-1-(thiophen-2-ylmethyl)pyridin-4(1H)-one

0.12

3-(2,6-dichlorobenzyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.120 mM

0.05

3-(2-benzylidenehydrazinyl)-N-(2-(trifluoromethyl)phenyl)-1,2,4-thiadiazol-5-amine

Mycobacterium tuberculosis

at pH 6.8 and 25°C

764624

0.0188

3-(2-chlorophenoxy)-6-methoxypyridin-2(1H)-one

Bacillus anthracis

0.002

3-(2-hydroxy-4-propylphenoxy)benzoic acid methylester

Bacillus anthracis

A0A348A0U3

0.0098

3-(4-methoxyphenyl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)propanamide

Mycobacterium tuberculosis

at pH 7.0 and 25°C

0.0007

3-benzyl-6-(benzyloxy)pyridin-2(1H)-one

Bacillus anthracis

0.000115

3-bromo-N-(4-fluorobenzyl)-1-benzothiophene-2-carboxamide

Plasmodium falciparum

pH not specified in the publication, temperature not specified in the publication

725169

0.000463

3-bromo-N-[4-(trifluoromethyl)benzyl]-1-benzothiophene-2-carboxamide

Plasmodium falciparum

pH not specified in the publication, temperature not specified in the publication

725169

0.0011

3-chloro-4-(2-hydroxy-4-propylphenoxy)benzamide

Bacillus anthracis

A0A348A0U3

0.0008

3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile

Bacillus anthracis

A0A348A0U3

larger than 0.008 mM

0.0007

3-chloro-4-(2-hydroxy-4-pyridin-2-ylphenoxy)benzonitrile

Plasmodium falciparum

0.0028

3-chloro-4-(2-hydroxy-4-pyridin-4-ylphenoxy)benzonitrile

Plasmodium falciparum

0.0012

3-chloro-4-(4-chloro-2-hydroxyphenoxy)-N-hydroxybenzamide

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.00038

3-chloro-4-(4-chloro-2-hydroxyphenoxy)benzaldehyde

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.00012

3-chloro-4-(4-chloro-2-hydroxyphenoxy)benzamide

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.00055 - 0.00056

3-chloro-4-(4-chloro-2-hydroxyphenoxy)benzoic acid

0.00012

3-chloro-4-(4-chloro-2-hydroxyphenoxy)benzonitrile

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.00041

3-chloro-4-[(3-hydroxy-2'-methylbiphenyl-4-yl)oxy]benzonitrile

Plasmodium falciparum

0.00053

3-chloro-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenoxy]benzonitrile

Plasmodium falciparum

0.00041 - 0.01

3-chloro-4-[2-hydroxy-4-[(2-methylphenyl)methyl]phenoxy]benzonitrile

0.000075 - 0.00053

3-chloro-4-[2-hydroxy-4-[(pyridin-4-yl)methyl]phenoxy]benzonitrile

0.0004

3-cyclohexylmethyl-1-benzyl-2-methyl-4-pyridone

Escherichia coli

IC50: 0.00040 mM

0.00028 - 0.07708

3-formyl-2-phenoxy phenol

0.1 - 0.79627

3-hydroxy-4-phenoxy benzoic acid

0.08524 - 0.1

3-hydroxy-4-phenoxy benzyl alcohol

0.00028

3-hydroxy-4-phenoxybenzaldehyde

Plasmodium falciparum

Q9BJJ9

pH not specified in the publication, temperature not specified in the publication

725168

0.00625

3-[3-(2-hydroxy-4-propylphenoxy)phenyl]acrylic acid methylester

Bacillus anthracis

A0A348A0U3

larger than 0.00625 mM

0.0075

3-[3-(2-hydroxy-4-propylphenoxy)phenyl]propionic acid methylester

Bacillus anthracis

A0A348A0U3

0.02

3-[5-[(Z)-[4-oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

Plasmodium falciparum

0.00038 - 0.02084

4-(2',4'-dichlorophenoxy)-3-hydroxybenzaldehyde

0.00056 - 0.16072

4-(2',4'-dichlorophenoxy)-3-hydroxybenzoic acid

0.0008 - 0.04004

4-(2',4'-dichlorophenoxy)-3-hydroxybenzyl alcohol

0.0007 - 0.02549

4-(2',4'-dichlorophenoxy)-3-hydroxybenzylchloride

0.03471 - 0.1

4-(2',4'-dinitrophenoxy)-3-hydroxybenzaldehyde

0.08457 - 0.1

4-(2',4'-dinitrophenoxy)-3-hydroxybenzoic acid

0.00044

4-(2,4-dichlorophenoxy)-2'-methylbiphenyl-3-ol

Plasmodium falciparum

0.00023

4-(2,4-dichlorophenoxy)-3'-methylbiphenyl-3-ol

Plasmodium falciparum

0.00038

4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde

Plasmodium falciparum

Q9BJJ9

pH not specified in the publication, temperature not specified in the publication

725168

0.021

4-(2,4-dichlorophenoxy)-3-hydroxybenzamide

Plasmodium falciparum

0.1

4-(2,4-dichlorophenoxy)-3-hydroxybenzoic acid

Plasmodium falciparum

0.000049

4-(2,4-dichlorophenoxy)-3-hydroxybenzonitrile

Plasmodium falciparum

0.000038

4-(2,4-dichlorophenoxy)-4'-fluorobiphenyl-3-ol

Plasmodium falciparum

0.00019

4-(2,4-dichlorophenoxy)-4'-methylbiphenyl-3-ol

Plasmodium falciparum

0.00014

4-(2,4-dichlorophenoxy)biphenyl-3-ol

Plasmodium falciparum

0.012

4-(4-chloro-2-hydroxyphenoxy)-1-(4-methylphenylsulphonamido)benzene

Bacillus anthracis

A0A348A0U3

larger than 0.012 mM

0.004

4-(4-chlorophenoxy)-3-hydroxybenzonitrile

Mycobacterium tuberculosis

pH and temperature not specified in the publication

0.008

4-(4-chlorophenoxy)[1,1'-biphenyl]-3-ol

Mycobacterium tuberculosis

pH and temperature not specified in the publication

0.083

4-(7-chloroquinolin-4-yl)-2-[(diethylamino)methyl]phenol

Mycobacterium tuberculosis

at pH 7.0 and 25°C

0.0037

4-(benzyloxy)-1-(2-chloro-4-nitrobenzyl)pyridin-2(1H)-one

Bacillus anthracis

0.0015

4-(benzyloxy)-1-(2-chlorobenzyl)pyridin-2(1H)-one

Bacillus anthracis

0.01411

4-(cyclohexylmethyl)-1-[(2-fluorophenyl)carbonyl]piperidine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00739

4-(cyclohexylmethyl)-1-[(3-methylphenyl)carbonyl]piperidine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00516

4-(cyclohexylmethyl)-1-[(4-methylphenyl)carbonyl]piperidine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00447

4-([4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl]carbonyl)-1-cyclohexylpyrrolidin-2-one

Mycobacterium tuberculosis

0.00551

4-([4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]carbonyl)-1-cyclohexylpyrrolidin-2-one

Mycobacterium tuberculosis

0.0027

4-([[1-(2-chlorobenzyl)-2-oxo-1,2-dihydropyridin-4-yl]oxy]methyl)benzonitrile

Bacillus anthracis

0.01

4-chloro-1-(4-chloro-2-methoxyphenoxy)-2-nitrobenzene

Plasmodium falciparum

pH 7.5, 25°C

0.056

4-decyl-1-[(2-methylphenyl)methyl]pyridin-2(1H)-one

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.021

4-decyl-1-[(4-nitrophenyl)methyl]pyridin-2(1H)-one

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.1

4-hydroxy-1-(4-hydroxybenzyl)pyridin-2(1H)-one

0.1

4-hydroxy-1-(4-methoxybenzyl)pyridin-2(1H)-one

0.004

4-methylthiazole

Mycobacterium tuberculosis

at 37°C, pH not specified in the publication

0.027

4-phenoxybenzamide adenine dinucleotide

Mycobacterium tuberculosis

685582

0.0063

4-phenoxybenzene-1,3-diol

Bacillus anthracis

A0A348A0U3

0.01

4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)imino]methyl]phenol

Plasmodium falciparum

above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction

0.01

4-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)imino]methyl]phenol

Plasmodium falciparum

above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction

0.0125

4-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde

Plasmodium falciparum

0.0016

4-[3-(1H-benzotriazol-1-yl)propoxy]-1-(2-chlorobenzyl)pyridin-2(1H)-one

Bacillus anthracis

0.0025

4-[3-(2,6-dichlorobenzyl)-2-methyl-4-pyridon-1-yl]methylbenzamide

Escherichia coli

IC50: 0.0025 mM

0.022

4-[3-(2,6-dichlorobenzyl)-2-methyl-4-pyridon-1-yl]methylbenzoic acid

Escherichia coli

IC50: 0.022 mM

0.006

4-[3-(9H-carbazol-9-yl)propoxy]-1-(2-chlorobenzyl)pyridin-2(1H)-one

0.003

4-[3-(9H-carbazol-9-yl)propoxy]-1-(4-methoxybenzyl)pyridin-2(1H)-one

0.00005

4-[4-[(benzylamino)methyl]-2-hydroxyphenoxy]-3-chlorobenzonitrile

Plasmodium falciparum

predicted IC50

0.0224

4-[5-chloro-2-(4-chloro-2-hydroxyphenoxy)phenyl]amino-4-oxobutanoic acid

Plasmodium falciparum

pH 7.5, 25°C

0.0242

4-[5-chloro-2-(4-chloro-2-methoxyphenoxy)phenyl]amino-4-oxobutanoic acid

Plasmodium falciparum

pH 7.5, 25°C

0.079

4-[[1-hydroxy-2-(methanesulfonyl)-1,2-dihydro-2,3,1-benzodiazaborinin-7-yl]oxy]benzonitrile

Mycobacterium tuberculosis

pH 6.8, 23°C

0.0036

4-[[4-(benzyloxy)-2-oxopyridin-1(2H)-yl]methyl]-3-chlorobenzamide

Bacillus anthracis

0.023 - 0.0238

4-[[4-(benzyloxy)-2-oxopyridin-1(2H)-yl]methyl]-3-chlorobenzoic acid

0.007

4-[[4-(benzyloxy)-2-oxopyridin-1(2H)-yl]methyl]-3-chlorobenzonitrile

Bacillus anthracis

0.00022

5-(2,3-dichlorophenoxy)-1-methyl-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00125

5-(2,3-dichlorophenoxy)-2-(phenoxymethyl)-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00084

5-(2,3-dichlorophenoxy)-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00568

5-(2,3-dichlorophenoxy)-2-[(E)-2-(furan-3-yl)ethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00344

5-(2,3-dichlorophenoxy)-2-[(E)-2-(pyridin-3-yl)ethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00673

5-(2,3-dichlorophenoxy)-2-[(E)-2-phenylethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00012

5-(2,4-dichlorophenoxy)-1-methyl-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00142

5-(2,4-dichlorophenoxy)-2-(phenoxymethyl)-1-phenylpyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00068

5-(2,4-dichlorophenoxy)-2-(phenoxymethyl)-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00182

5-(2,4-dichlorophenoxy)-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00189

5-(2,4-dichlorophenoxy)-2-[(E)-2-(furan-3-yl)ethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00204

5-(2,4-dichlorophenoxy)-2-[(E)-2-(pyridin-3-yl)ethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00453

5-(2,4-dichlorophenoxy)-2-[(E)-2-phenylethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00008

5-(2,4-dimethylphenoxy)-1-methyl-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00269

5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)-1-phenylpyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00038

5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00114

5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00229

5-(2,4-dimethylphenoxy)-2-[(E)-2-(furan-3-yl)ethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00348

5-(2,4-dimethylphenoxy)-2-[(E)-2-(pyridin-3-yl)ethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00533

5-(2,4-dimethylphenoxy)-2-[(E)-2-phenylethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00072

5-(2,6-dichlorophenoxy)-1-methyl-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00142

5-(2,6-dichlorophenoxy)-2-(phenoxymethyl)-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00498

5-(2,6-dichlorophenoxy)-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00412

5-(2,6-dichlorophenoxy)-2-[(E)-2-(furan-3-yl)ethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00374

5-(2,6-dichlorophenoxy)-2-[(E)-2-(pyridin-3-yl)ethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00479

5-(2,6-dichlorophenoxy)-2-[(E)-2-phenylethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.01764

5-(2-chloro-3-nitrophenoxy)-1-cyclopropyl-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00066

5-(2-chloro-3-nitrophenoxy)-1-methyl-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.01173

5-(2-chloro-3-nitrophenoxy)-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.1

5-(2-chlorophenoxy)-2-methoxypyridine 1-oxide

0.00352

5-(2-methyl-3-nitrophenoxy)-2-(phenoxymethyl)-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.03

5-(4-amino-2-methylphenoxy)-2-decyl-1-methylpyridin-4(1H)-one

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.0002

5-(4-aminophenoxy)-2-decyl-1-methylpyridin-4(1H)-one

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.000058

5-(4-chloro-2-hydroxyphenoxy)-N-(5-methyl-1,2-oxazol-3-yl)furan-2-carboxamide

Toxoplasma gondii

pH and temperature not specified in the publication

0.00047

5-(4-chloro-2-methylphenoxy)-1-cyclopropyl-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00011

5-(4-chloro-2-methylphenoxy)-1-methyl-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00065

5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)-1-phenylpyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00045

5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.0004

5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyridin-4(1H)-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00578

5-(4-chloro-2-methylphenoxy)-2-[(1E)-3-methylbut-1-en-1-yl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00644

5-(4-chloro-2-methylphenoxy)-2-[(1E)-pent-1-en-1-yl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00582

5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00389

5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(furan-2-yl)ethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00245

5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(furan-3-yl)ethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00294

5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(pyridin-3-yl)ethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00457

5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(thiophen-2-yl)ethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00312

5-(4-chloro-2-methylphenoxy)-2-[(E)-2-(thiophen-3-yl)ethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00488

5-(4-chloro-2-methylphenoxy)-2-[(E)-2-phenylethenyl]-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.0052

5-(4-chlorophenoxy)-2-(methoxymethyl)-4H-pyran-4-one

Staphylococcus aureus

at pH 6.5 and 30°C

0.00011 - 0.00053

5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol

0.00104

5-([4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]carbonyl)-1H-indole

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.000013

5-([[2-(4-chlorophenyl)ethyl]amino]methyl)-2-[2-(dimethylamino)-4-ethylphenoxy]phenol

Plasmodium falciparum

predicted IC50

0.000014

5-([[2-(4-chlorophenyl)ethyl]amino]methyl)-2-[2-ethyl-4-(sulfanylmethyl)phenoxy]phenol

Plasmodium falciparum

predicted IC50

0.000071

5-benzyl-2-(2,4-dichlorophenoxy)phenol

Plasmodium falciparum

0.000055 - 0.00048

5-butyl-2-(2,4-dichlorophenoxy)phenol

0.0002

5-butyl-2-phenoxyphenol

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.089

5-chloro-2-(2,4-dichlorophenoxy)-phenol

Arabidopsis thaliana

in 10 mM sodium phosphate, pH 7.2, at 25°C

689612

0.000073 - 0.0011

5-chloro-2-(2,4-dichlorophenoxy)phenol

0.0214

5-chloro-2-(2,4-dichlorophenoxy)pyridine 1-oxide

Bacillus anthracis

0.00022

5-chloro-2-(2-chloro-4-hydroxyphenoxy)phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.0002

5-chloro-2-(2-chloro-4-morpholin-4-ylphenoxy)phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.00018 - 0.0003

5-chloro-2-(2-chloro-4-nitrophenoxy)phenol

0.00068

5-chloro-2-(2-chloro-4-piperidin-1-ylphenoxy)phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.00081

5-chloro-2-(2-chloro-4-pyrrolidin-1-ylphenoxy)phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.0077

5-chloro-2-(2-nitrophenoxy)phenol

Bacillus anthracis

A0A348A0U3

0.0025

5-chloro-2-(2-[[(2-phenylethyl)amino]methyl]phenoxy)phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.035

5-chloro-2-(2-[[(4-chlorobenzyl)amino]methyl]phenoxy)phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.000229

5-chloro-2-(4'-chloro-2'-nitro-phenoxy)-phenol

Plasmodium falciparum

pH 7.5, 25°C

0.015

5-chloro-2-(4-chloro-2-methoxyphenoxy)aniline

Plasmodium falciparum

pH 7.5, 25°C

0.027

5-chloro-2-(4-chloro-2-[1-[(4-chlorobenzyl)(methyl)amino]-1-methylethyl]phenoxy)phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.0072

5-chloro-2-(4-chloro-2-[1-[(4-chlorobenzyl)amino]-1-methylethyl]phenoxy)phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.009

5-chloro-2-(4-chloro-2-[[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl]phenoxy)phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.022

5-chloro-2-(4-chloro-2-[[(4-chlorobenzyl)(methyl)amino]methyl]phenoxy)phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.0005

5-chloro-2-phenoxyphenol

Bacillus anthracis

A0A348A0U3

0.000965

5-chloro-2-[(5-[[4-(prop-1-en-2-yl)piperazin-1-yl]methyl]thiophen-2-yl)oxy]phenol

Toxoplasma gondii

pH and temperature not specified in the publication

0.000041

5-chloro-2-[(naphthalen-2-yl)oxy]phenol

Toxoplasma gondii

pH and temperature not specified in the publication

0.000135

5-chloro-2-[(quinolin-6-yl)oxy]phenol

Toxoplasma gondii

pH and temperature not specified in the publication

0.000413

5-chloro-2-[2-chloro-4-(1H-tetrazol-5-yl)phenoxy]phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.0007

5-chloro-2-[2-chloro-4-(chloromethyl)phenoxy]phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.00046

5-chloro-2-[2-chloro-4-(dimethylamino)phenoxy]phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.0008

5-chloro-2-[2-chloro-4-(hydroxymethyl)phenoxy]phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.00031

5-chloro-2-[2-chloro-4-(methylamino)phenoxy]phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.00025

5-chloro-2-[2-chloro-4-(morpholin-4-ylcarbonyl)phenoxy]phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.00059

5-chloro-2-[2-chloro-4-(naphthalen-1-ylsulfonyl)phenoxy]phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.00003

5-chloro-2-[2-chloro-4-(trifluoromethyl)phenoxy]phenol

Toxoplasma gondii

pH and temperature not specified in the publication

0.00014

5-chloro-2-[2-chloro-4-[(trifluoromethyl)sulfonyl]phenoxy]phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.011

5-chloro-2-[2-[(naphthalen-1-ylamino)methyl]phenoxy]phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.046

5-chloro-2-[2-[(naphthalen-2-ylamino)methyl]phenoxy]phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.000225

5-chloro-2-[4-(4-methylpiperazin-1-yl)phenoxy]phenol

Toxoplasma gondii

pH and temperature not specified in the publication

0.02

5-chloro-2-[4-chloro-2-(prop-1-en-2-ylamino)phenoxy]phenol

Plasmodium falciparum

pH 7.5, 25°C

0.0061

5-chloro-2-[4-chloro-2-[(4-phenylpiperazin-1-yl)methyl]phenoxy]phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.019

5-chloro-2-[4-chloro-2-[(dimethylamino)methyl]phenoxy]phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.027

5-chloro-2-[4-chloro-2-[(methylamino)methyl]phenoxy]phenol

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.000022

5-cyclohexyl-2-[2-(methylamino)-4-propylphenoxy]phenol

Plasmodium falciparum

predicted IC50

0.0001

5-decyl-2-(2-fluorophenoxy)phenol

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.003

5-decyl-2-(2-methylphenoxy)phenol

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.001

5-decyl-2-(2-nitrophenoxy)phenol

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.0002

5-decyl-2-(4-nitrophenoxy)phenol

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.003

5-decyl-2-phenoxyphenol

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.00000051 - 0.02

5-ethyl-2-phenoxyphenol

0.01

5-methyl-N-[(1E)-(3-nitrophenyl)methylidene]-4-phenyl-1,3-thiazol-2-amine

Plasmodium falciparum

above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction

0.05

5-nitro-2-phenoxyphenol

Bacillus anthracis

A0A348A0U3

larger than 0.050 mM

0.001

5-octyl-2-phenoxyphenol

Yersinia pestis

wild type enzyme, at pH 8.0 and 30°C

0.0000018

5-pentyl-2-phenoxyphenol

Burkholderia pseudomallei

Q3JQY0

pH 6.8, 25°C

725221

0.00124

5-propyl-2-(3-trifluoromethylphenoxy)phenol

Bacillus anthracis

A0A348A0U3

0.000042

5-[(benzylamino)methyl]-2-[2-(dimethylamino)-4-ethylphenoxy]phenol

Plasmodium falciparum

predicted IC50

0.012

5-[2-[(E)-(hydroxyimino)methyl]phenoxy]-2,1-benzoxaborol-1(3H)-ol

Mycobacterium tuberculosis

pH 6.8, 23°C

0.11

5-[3-(2,6-dichlorobenzyl)-2-methyl-4-pyridon-1-yl]pentanoic acid

Escherichia coli

IC50: 0.110 mM

0.026

5-[5-chloro-2-(4-chloro-2-hydroxyphenoxy)phenyl]amino-5-oxopentanoic acid

Plasmodium falciparum

pH 7.5, 25°C

0.0286

5-[5-chloro-2-(4-chloro-2-methoxyphenoxy)phenyl]amino-5-oxopentanoic acid

Plasmodium falciparum

pH 7.5, 25°C

0.00003

5-[[(2,3-dihydro-1-benzofuran-6-ylmethyl)amino]methyl]-2-[2-methyl-4-(methylamino)phenoxy]phenol

Plasmodium falciparum

predicted IC50

0.00017

5-[[4-(2,4,7-trichloro-9H-fluoren-9-yl)piperazin-1-yl]carbonyl]-1H-indole

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00012

5-[[4-(2,7-dibromo-9H-fluoren-9-yl)piperazin-1-yl]carbonyl]-1H-indole

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00013

5-[[4-(2,7-diiodo-9H-fluoren-9-yl)piperazin-1-yl]carbonyl]-1H-indole

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00052

5-[[4-(2-methoxy-9H-fluoren-9-yl)piperazin-1-yl]carbonyl]-1H-indole

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00013

5-[[4-(2-nitro-9H-fluoren-9-yl)piperazin-1-yl]carbonyl]-1H-indole

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00013

5-[[4-(3-nitro-9H-fluoren-9-yl)piperazin-1-yl]carbonyl]-1H-indole

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00052

5-[[4-(4-methoxy-9H-fluoren-9-yl)piperazin-1-yl]carbonyl]-1H-indole

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00016

5-[[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl]-1H-indole

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.0007

6-(benzyloxy)-3-phenoxypyridin-2(1H)-one

Bacillus anthracis

0.001

6-([5-[1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]amino)pyridin-2-ol

Mycobacterium tuberculosis

IC 50 above 0.001 mM, at 37°C, pH not specified in the publication

0.00038

6-butyl-3-(2,6-dichlorobenzyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.00038 mM

0.00029

6-cyclohexylmethyl-3-(2,6-dichlorobenzyl)-2-methyl-4-pyridone

Escherichia coli

IC50: 0.00029 mM

0.0065

6-[(5Z)-5-([4-[(4-chlorobenzyl)oxy]-3-methoxyphenyl]methylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoic acid

Plasmodium falciparum

0.045

6-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoic acid

Plasmodium falciparum

0.1

6-[(5Z)-5-[[3-methoxy-4-(pentyloxy)phenyl]methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoic acid

Plasmodium falciparum

IC50 above 0.1 mM

0.1

6-[(5Z)-5-[[4-(1-methylethyl)phenyl]methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoic acid

Plasmodium falciparum

IC50 above 0.1 mM

0.1

6-[(5Z)-5-[[4-(benzyloxy)-3-methylphenyl]methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoic acid

Plasmodium falciparum

IC50 above 0.1 mM

0.007

6-[(5Z)-5-[[4-(hexyloxy)-3-methoxyphenyl]methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoic acid

Plasmodium falciparum

0.044

6-[4-(trifluoromethyl)phenoxy]-2,1-benzoxaborol-1(3H)-ol

Mycobacterium tuberculosis

pH 6.8, 23°C

0.0293

6-[5-chloro-2-(4-chloro-2-hydroxyphenoxy)phenyl]amino-6-oxohexanoic acid

Plasmodium falciparum

pH 7.5, 25°C

0.0303

6-[5-chloro-2-(4-chloro-2-methoxyphenoxy)phenyl]amino-6-oxohexanoic acid

Plasmodium falciparum

pH 7.5, 25°C

0.0004

7-[2-[(Z)-(hydroxyimino)methyl]-4-(trifluoromethyl)phenoxy]-2-(methanesulfonyl)-2,3,1-benzodiazaborinin-1(2H)-ol

Mycobacterium tuberculosis

pH 6.8, 23°C

0.00091

9-[4-(1H-indol-5-ylcarbonyl)piperazin-1-yl]-N,N-dimethyl-9H-fluoren-2-amine

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.05

apigenin

Plasmodium falciparum

IC50: 50 microM

0.0092

aquastatin A

Streptococcus pneumoniae

FabK, pH 6.5, 30°C

711351

0.0000017

artesunate

Plasmodium falciparum

control

0.0000087

Chloroquine

Plasmodium falciparum

control

0.0052

cis-cannabigerol

Mycobacterium tuberculosis

at pH 6.8 and 25°C

765419

0.0106

degalactosylated aquastatin A

Streptococcus pneumoniae

FabI, pH 6.5, 30°C

711351

0.0174

epigallocatechin gallate

Mycobacterium tuberculosis

in 30 mM PIPES buffer, 150 mM NaCl, 10% glycerol (pH 8.0)

684901

0.1

ethyl 5-[[4-(benzyloxy)-2-oxopyridin-1(2H)-yl]methyl]isoxazole-3-carboxylate

0.001

fisetin

Plasmodium falciparum

IC50: 1 microM

0.005

isorhamnetin

Plasmodium falciparum

IC50: 5 microM

0.02

kaempferol

Plasmodium falciparum

IC50: 20 microM

0.002

luteolin

Plasmodium falciparum

IC50: 2 microM

0.03488

methyl 2-[[(1-cyclohexyl-5-oxopyrrolidin-3-yl)carbonyl]amino]benzoate

Mycobacterium tuberculosis

0.0003

methyl 4-[3-(2,6-dichlorobenzyl)-2-methyl-4-pyridon-1-yl]methylbenzoate

Escherichia coli

IC50: 0.00030 mM

0.1

methyl 6-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoate

Plasmodium falciparum

IC50 above 0.1 mM

0.1

methyl 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoate

Plasmodium falciparum

IC50 above 0.1 mM

0.1

methyl 6-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]hexanoate

Plasmodium falciparum

IC50 above 0.1 mM

0.005

morin

Plasmodium falciparum

IC50: 5 microM

0.0004

myricetin

Plasmodium falciparum

IC50: 0.4 microM

0.02 - 0.087

N'-[(Z)-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylidene]-2,8-dimethylquinoline-4-carbohydrazide

0.00009

N-((4-bromo-1-ethyl-1H-pyrazol-5-yl)methyl)-4-((3,5-dimethyl-1Hpyrazol-1-yl)methyl)benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00054

N-(2-bromobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.0005

N-(2-chloro-4-fluorobenzyl)-4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00006

N-(2-chloro-4-fluorobenzyl)-4-((4-methylthiazol-2-yl)methyl)-benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00008

N-(2-chloro-5-(2-phenylacetamido)benzyl)-4-((3,5-dimethyl-1Hpyrazol-1-yl)methyl)benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00009

N-(2-chloro-5-(3-phenylureido)benzyl)-4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00906

N-(2-chloro-5-(trifluoromethyl)phenyl)-2-(2-methyl-4-oxoquinazolin-3(4H)-yl)acetamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00816

N-(2-chloro-5-(trifluoromethyl)phenyl)-2-(4-oxoquinazolin-3(4H)-yl)acetamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00035

N-(2-chloro-5-aminobenzyl)-4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00126

N-(2-chlorobenzyl)-4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00251

N-(2-nitrobenzyl)-4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.001

N-(2-trifluorobenzyl)-4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00041

N-(3-benzylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00158

N-(3-bromobenzyl)-4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.01355

N-(3-bromophenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00089

N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.02923

N-(3-bromophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.02312

N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.01483

N-(3-chloro-4-fluorophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00158

N-(3-chlorobenzyl)-4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00135

N-(3-chlorophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00394

N-(3-chlorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00251

N-(3-methanesulfonybenzyl)-4-((3,5-dimethyl-1H-pyrazol-1-yl)-methyl)benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00158

N-(3-propan-2-yloxybenzyl)-4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.07358

N-(4-acetylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.03741

N-(4-bromo-3-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.02802

N-(4-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.052

N-(4-chlorobenzyl)-2-[(4-chlorobenzyl)sulfanyl]quinazolin-4-amine

Plasmodium falciparum

0.028

N-(4-chlorobenzyl)-N-[5-chloro-2-(4-chloro-2-hydroxyphenoxy)benzyl]acetamide

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.0031

N-(4-fluorobenzyl)-4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.05

N-(4-methoxyphenyl)-3-(2-(4-methylbenzylidene)hydrazinyl)-1,2,4-thiadiazol-5-amine

Mycobacterium tuberculosis

at pH 6.8 and 25°C

764624

0.024

N-(4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl)thiophene-2-carboxamide

Mycobacterium tuberculosis

at pH 7.0 and 25°C

0.0018

N-(4-[[4-(benzyloxy)-2-oxopyridin-1(2H)-yl]methyl]-3-chlorophenyl)acetamide

Bacillus anthracis

0.0016

N-(5-chloro-2-methoxyphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.06

N-(5-chloro-2-methoxyphenyl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide

Plasmodium falciparum

0.00097

N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00512

N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-oxoquinazolin-3(4H)-yl)acetamide

Mycobacterium tuberculosis

pH and temperature not specified in the publication

0.00512

N-(6-nitrobenzo[d]thiazol-2-yl)-2-(4-oxoquinazolin-3(4H)-yl)acetamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00046

N-(anthracen-9-ylmethyl)-1-bicyclo[2.2.1]hept-2-yl-N-methyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00062

N-(anthracen-9-ylmethyl)-1-cycloheptyl-N-methyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00075

N-(anthracen-9-ylmethyl)-1-cyclohexyl-N-methyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00032

N-(anthracen-9-ylmethyl)-1-cyclooctyl-N-methyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00836

N-(benzo[d]thiazol-2-yl)-2-(6-chloro-2-methyl-4-oxoquinazolin-3(4H)-yl)acetamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00593

N-(benzyl)-4-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00686

N-(furan-2-ylmethyl)-2-(2-methyl-4-oxoquinazolin-3(4H)-yl)acetamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00039

N-biphenyl-3-yl-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.019

N-phenyl-N'-[5-(4-propoxyphenyl)-1,3,4-thiadiazol-2-yl]urea

Mycobacterium tuberculosis

at pH 7.0 and 25°C

0.01

N-[(1E)-(2-chlorophenyl)methylidene]-4-phenyl-1,3-thiazol-2-amine

Plasmodium falciparum

above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction

0.01

N-[(1E)-(2-chlorophenyl)methylidene]-5-methyl-4-phenyl-1,3-thiazol-2-amine

Plasmodium falciparum

above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction

0.0046

N-[(1E)-(3,4-dimethoxyphenyl)methylidene]-4-phenyl-1,3-thiazol-2-amine

Plasmodium falciparum

experimental value of newly synthesized compound based on in silico prediction

0.01

N-[(1E)-(3,4-dimethoxyphenyl)methylidene]-5-methyl-4-phenyl-1,3-thiazol-2-amine

Plasmodium falciparum

above 0.010 mM, experimental value of newly synthesized compound based on in silico prediction

0.007

N-[(1E)-(3-nitrophenyl)methylidene]-4-phenyl-1,3-thiazol-2-amine

Plasmodium falciparum

experimental value of newly synthesized compound based on in silico prediction

0.00009 - 0.00325

N-[(2-chloro-4-fluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

0.0005

N-[(2-chloro-4-fluorophenyl)methyl]-4-[(3-methyl-1H-pyrazol-1-yl)methyl]benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.0034

N-[(2-chloro-4-fluorophenyl)methyl]-4-[(6-methylpyridin-2-yl)-oxy]benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00005

N-[(2-chloro-4-fluorophenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00006

N-[(2-chloro-4-fluorophenyl)methyl]-4-[(6-methylpyridin-2-yl)sulfanyl]benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.0014

N-[(2-chloro-4-fluorophenyl)methyl]-4-[(dimethyl-1,3-thiazol-2-yl)methyl]benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00032

N-[(2-chloro-4-fluorophenyl)methyl]-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]benzamide

Mycobacterium tuberculosis

pH 6.8, 25°C

0.00012 - 0.00025

N-[(4-fluorophenyl)methyl]-4-[[2-methyl-5-(2,2,2-trifluoroethyl)furan-3-yl]methyl]benzamide

0.00367

N-[3,5-bis(trifluoromethyl)phenyl]-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00085

N-[3-bromo-5-(trifluoromethyl)phenyl]-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.00339

N-[4-(benzyloxy)phenyl]-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

Mycobacterium tuberculosis

0.018

N-[5-chloro-2-(4-chloro-2-hydroxyphenoxy)benzyl]benzamide

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.015

N-[5-chloro-2-(4-chloro-2-hydroxyphenoxy)benzyl]benzenesulfonamide

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.0122

N-[5-chloro-2-(4-chloro-2-methoxyphenoxy)phenyl]acetamide

Plasmodium falciparum

pH 7.5, 25°C

0.00059

N-[9-[4-(1H-indol-5-ylcarbonyl)piperazin-1-yl]-9H-fluoren-2-yl]benzamide

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00046

N-[9-[4-(1H-indol-5-ylcarbonyl)piperazin-1-yl]-9H-fluoren-2-yl]butanamide

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.00018

N-[9-[4-(1H-indol-5-ylcarbonyl)piperazin-1-yl]-9H-fluoren-2-yl]formamide

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders

0.0039 - 0.0118

panosialin A

0.0052 - 0.0085

panosialin B

0.0052 - 0.0096

panosialin wA

0.0055 - 0.0091

panosialin wB

0.01005

pyrrolidine carboxamide

Mycobacterium tuberculosis

IC50: 10.05 microM, chosen as a lead structure for further structure optimization

675309

0.0015

quercetin

Plasmodium falciparum

IC50: 1.5 microM

0.00000157 - 0.071

triclosan

28 entries

0.00019

[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]acetonitrile

Plasmodium falciparum

compound of training and test sets for the CoMFA and CoMSIA studies

0.00009

[4-(9H-fluoren-9-yl) piperazin-1-yl]-benzyl-methanone

Mycobacterium tuberculosis

23°C, pH not specified in the publication

0.0002

[4-(9H-fluoren-9-yl)piperazin-1-yl](1H-indol-5-yl)methanone

Mycobacterium tuberculosis

23°C, pH not specified in the publication

0.1

[4-(benzyloxy)-2-oxopyridin-1(2H)-yl]acetonitrile

0.00004

[4-[4-([[2-(4-chlorophenyl)ethyl]amino]methyl)-2-hydroxyphenoxy]-3-(methylamino)phenyl]methanaminium

Plasmodium falciparum

predicted IC50

0.00028

[9-[4-(1H-indol-5-ylcarbonyl)piperazin-1-yl]-9H-fluoren-2-yl]carbamic acid

Mycobacterium tuberculosis

in vitro inhibitory activity data, used as dependent variable in CoMFA nad CoMSIA analysis leading to twenty structures of putative binders