JNK inhibitor IX   Click here for help

GtoPdb Ligand ID: 5996

Synonyms: AC1LG8KT | BAS 01816608 | TCS JNK 5a
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Selective inhibitor of JNK2 and JNK3.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 81.13
Molecular weight 332.1
XLogP 3.93
No. Lipinski's rules broken 0
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Canonical SMILES N#Cc1c(sc2c1CCCC2)NC(=O)c1cccc2c1cccc2
Isomeric SMILES N#Cc1c(sc2c1CCCC2)NC(=O)c1cccc2c1cccc2
InChI InChI=1S/C20H16N2OS/c21-12-17-15-9-3-4-11-18(15)24-20(17)22-19(23)16-10-5-7-13-6-1-2-8-14(13)16/h1-2,5-8,10H,3-4,9,11H2,(H,22,23)
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
mitogen-activated protein kinase 10 Primary target of this compound Hs Inhibitor Inhibition 6.7 pIC50 -
pIC50 6.7 (IC50 1.995x10-7 M)
mitogen-activated protein kinase 9 Primary target of this compound Hs Inhibitor Inhibition 6.5 pIC50 - 2
pIC50 6.5 (IC50 3.162x10-7 M) [2]