Literature summary for 3.4.24.69 extracted from

Burnett, J.C.; Opsenica, D.; Sriraghavan, K.; Panchal, R.G.; Ruthel, G.; Hermone, A.R.; Nguyen, T.L.; Kenny, T.A.; Lane, D.J.; McGrath, C.F.; Schmidt, J.J.; Vennerstrom, J.L.; Gussio, R.; Solaja, B.A.; Bavari, S.
A refined pharmacophore identifies potent 4-amino-7-chloroquinoline-based inhibitors of the botulinum neurotoxin serotype A metalloprotease (2007), J. Med. Chem., 50, 2127-2136.

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Inhibitors

Inhibitors	Comment	Organism	Structure
4-amino-7-chloroquinoline	12% inhibition at 0.05 mM	Clostridium botulinum
methyl 3alpha-(N-[(7-chloroquinolin-4-yl)amino]ethyl)amino,7alpha,12alpha-diacetoxy-5beta-cholan-24-oate	-	Clostridium botulinum
methyl 3alpha-(N-[(7-chloroquinolin-4-yl)amino]ethyl)oxy,7alpha,12alpha-diacetoxy-5beta-cholan-24-oate	9% inhibition at 0.05 mM	Clostridium botulinum
methyl 3alpha-amino-7alpha,12alpha-diacetoxycholan-24-oate	13% inhibition at 0.05 mM	Clostridium botulinum
methyl 3beta-(N-[(7-chloroquinolin-4-yl)amino]ethyl)amino,7alpha,12alpha-diacetoxy-5beta-cholan-24-oate	-	Clostridium botulinum
additional information	inhibitory potency and activity-structure relationship of 4-amino-7-chloroquinoline substructure-based compounds, molecular modeling, overview, no inhibition by methyl cholate triacetate	Clostridium botulinum
N-(3alpha,7alpha,12alpha-triacetoxy-5beta-cholan-24-yl)-N'-(7'-chloroquinolin-4'-yl)-ethane-1,2-diamine	-	Clostridium botulinum
N-(methyl 7alpha,12alpha-diacetoxy-5beta-cholan-24-oate,3alpha-yloxy)-ethyl-N'-(7-chloroquinolin-4-yl)-ethane-1,2-diamine	62% inhibition at 0.05 mM	Clostridium botulinum
N1-(7-chloroquinolin-4-yl)-ethane-1,2-diamine	33% inhibition at 0.05 mM	Clostridium botulinum
N1-(7-chloroquinolin-4-yl)-propane-1,3-diamine	22% inhibition at 0.05 mM	Clostridium botulinum
tris[3-(7-chloroquinolin-4-yl)aminopropyl]amine	-	Clostridium botulinum

Organism

Organism	UniProt	Comment	Textmining
Clostridium botulinum	-	-	-

Synonyms

Synonyms	Comment	Organism
BoNT/A LC	-	Clostridium botulinum
botulinum neurotoxin serotype A	-	Clostridium botulinum
botulinum neurotoxin serotype A light chain	-	Clostridium botulinum

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor	Structure
0.0032	-	-	Clostridium botulinum	tris[3-(7-chloroquinolin-4-yl)aminopropyl]amine
0.007	-	-	Clostridium botulinum	methyl 3alpha-(N-[(7-chloroquinolin-4-yl)amino]ethyl)amino,7alpha,12alpha-diacetoxy-5beta-cholan-24-oate
0.01	-	-	Clostridium botulinum	N-(3alpha,7alpha,12alpha-triacetoxy-5beta-cholan-24-yl)-N'-(7'-chloroquinolin-4'-yl)-ethane-1,2-diamine
0.017	-	-	Clostridium botulinum	methyl 3beta-(N-[(7-chloroquinolin-4-yl)amino]ethyl)amino,7alpha,12alpha-diacetoxy-5beta-cholan-24-oate

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Release 2023.1 (January 2023)