compound 8 [PMID: 17480064]   Click here for help

GtoPdb Ligand ID: 8763

Synonyms: PHA-767491 [2]
PDB Ligand
Compound class: Synthetic organic
Comment: Compound 8 is reported in [1] as an inhibitor of mitogen-activated protein kinase-activated protein kinase 2 (MK-2; MAPKAPK2). Montagnoli et al. (2008) report the antitumour activity of this compound [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 57.78
Molecular weight 213.09
XLogP 1.01
No. Lipinski's rules broken 0
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Canonical SMILES O=C1NCCc2c1cc([nH]2)c1ccncc1
Isomeric SMILES O=C1NCCc2c1cc([nH]2)c1ccncc1
InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
Bioactivity Comments
MSK2 (ribosomal protein S6 kinase, 90kDa, polypeptide 4, RPS6KA4) is reported as an off-target of compound 8 [1].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
MAPK activated protein kinase 2 Hs Inhibitor Inhibition 6.8 pIC50 - 1
pIC50 6.8 (IC50 1.71x10-7 M) [1]
ribosomal protein S6 kinase A4 Hs Inhibitor Inhibition 5.5 pIC50 - 1
pIC50 5.5 (IC50 3.01x10-6 M) [1]