Cloned (Comment) | Organism |
---|---|
expression in HEK-293 cell | Homo sapiens |
expression in HEK-293 cell | Mus musculus |
Crystallization (Comment) | Organism |
---|---|
co-crystal structure of inhibitor 8-[[(2-cyanopyridin-3-yl)methyl]sulfanyl]-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile with enzyme and cofactor NADP+. Structure shows a critical H-bonding interaction between the OH pharmacophore of the inhibitor and the side chains of S170 and Y183 residues at the catalytic site of the enzyme | Homo sapiens |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
1-[(2-chlorobenzyl)oxy]-7-fluoro-3-hydroxyisoquinoline-4-carbonitrile | compound with a superior metabolic stability profile, but sub-optimal with respect to aqueous solubility | Homo sapiens | |
1-[(2-chlorobenzyl)oxy]-7-fluoro-3-hydroxyisoquinoline-4-carbonitrile | compound with a superior metabolic stability profile, but sub-optimal with respect to aqueous solubility | Mus musculus | |
1-[(2-chlorobenzyl)sulfanyl]-3-hydroxy-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile | good inhibitory activity. Compound undergoes oxidative metabolism at several sites | Homo sapiens | |
1-[(2-chlorobenzyl)sulfanyl]-3-hydroxy-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile | good inhibitory activity. Compound undergoes oxidative metabolism at several sites | Mus musculus | |
1-[(2-chlorobenzyl)sulfanyl]-7-fluoro-3-hydroxyisoquinoline-4-carbonitrile | overall good inhibitory activity and metabolic stability | Homo sapiens | |
1-[(2-chlorobenzyl)sulfanyl]-7-fluoro-3-hydroxyisoquinoline-4-carbonitrile | overall good inhibitory activity and metabolic stability | Mus musculus | |
2-[(2-chlorobenzyl)sulfanyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile | lead compound for development of inhibitors, the hydroxypyrimidine may act as a H-bonding pharmacophore. Compound has good cross species 11beta-HSD1 inhibitory activity for the mouse, cynomolgus monkey, and human enzymes | Homo sapiens | |
2-[(2-chlorobenzyl)sulfanyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile | lead compound for development of inhibitors, the hydroxypyrimidine may act as a H-bonding pharmacophore. Compound has good cross species 11beta-HSD1 inhibitory activity for the mouse, cynomolgus monkey, and human enzymes | Mus musculus | |
8-[[(2-cyanopyridin-3-yl)methyl]sulfanyl]-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | - |
Homo sapiens | |
8-[[(2-cyanopyridin-3-yl)methyl]sulfanyl]-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | - |
Mus musculus |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Homo sapiens | P28845 | - |
- |
Mus musculus | P50172 | - |
- |
IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
---|---|---|---|---|---|
0.000002 | - |
22°C, pH not specified in the publication, assay on microsomes | Homo sapiens | 1-[(2-chlorobenzyl)sulfanyl]-7-fluoro-3-hydroxyisoquinoline-4-carbonitrile | |
0.000005 | - |
22°C, pH not specified in the publication, assay on microsomes | Homo sapiens | 1-[(2-chlorobenzyl)sulfanyl]-3-hydroxy-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile | |
0.000005 | - |
22°C, pH not specified in the publication, assay on microsomes | Mus musculus | 1-[(2-chlorobenzyl)sulfanyl]-3-hydroxy-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile | |
0.000007 | - |
22°C, pH not specified in the publication, assay on microsomes | Mus musculus | 1-[(2-chlorobenzyl)sulfanyl]-7-fluoro-3-hydroxyisoquinoline-4-carbonitrile | |
0.000008 | - |
22°C, pH not specified in the publication, assay on microsomes | Homo sapiens | 1-[(2-chlorobenzyl)oxy]-7-fluoro-3-hydroxyisoquinoline-4-carbonitrile | |
0.000012 | - |
22°C, pH not specified in the publication, assay on microsomes | Homo sapiens | 8-[[(2-cyanopyridin-3-yl)methyl]sulfanyl]-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | |
0.000021 | - |
22°C, pH not specified in the publication, assay on microsomes | Mus musculus | 1-[(2-chlorobenzyl)oxy]-7-fluoro-3-hydroxyisoquinoline-4-carbonitrile | |
0.000027 | - |
22°C, pH not specified in the publication, assay on microsomes | Homo sapiens | 2-[(2-chlorobenzyl)sulfanyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile | |
0.000058 | - |
22°C, pH not specified in the publication, assay on microsomes | Mus musculus | 2-[(2-chlorobenzyl)sulfanyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile | |
0.000105 | - |
22°C, pH not specified in the publication, assay on microsomes | Mus musculus | 8-[[(2-cyanopyridin-3-yl)methyl]sulfanyl]-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile |