compound 5 [PMID: 23232060]   Click here for help

GtoPdb Ligand ID: 8192

Compound class: Synthetic organic
Comment: Compound 5 was reported in a medicinal chemistry article describing the search for potent and selective inhibitors of TRAF2 and NCK interacting kinase (TNIK) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 73.65
Molecular weight 429.22
XLogP 4.17
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(ccc1N1CCN(CC1)C)Nc1nccc(c1)c1cc(C#N)ccc1OC
Isomeric SMILES COc1cc(ccc1N1CCN(CC1)C)Nc1nccc(c1)c1cc(C#N)ccc1OC
InChI InChI=1S/C25H27N5O2/c1-29-10-12-30(13-11-29)22-6-5-20(16-24(22)32-3)28-25-15-19(8-9-27-25)21-14-18(17-26)4-7-23(21)31-2/h4-9,14-16H,10-13H2,1-3H3,(H,27,28)
Bioactivity Comments
Although compound 5 is a highly potent inhibitor of TNIK, it was not screened against any other kinases, so we cannot comment on its selectivity profile, or categorically state that TNIK is its primary molecular target.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TRAF2 and NCK interacting kinase Hs Inhibitor Inhibition 8.5 pIC50 - 1
pIC50 8.5 (IC50 3x10-9 M) [1]