Takinib   Click here for help

GtoPdb Ligand ID: 9655

PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Takinib is a potent, ATP-competitive and selective inhibitor of the TAK1 kinase (MAP3K7) [2]. It is reported to sensitize cells to TNF-α-induced apoptosis, an effect that has potential application in oncology and autoimmune disease treatment.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 72.52
Molecular weight 322.14
XLogP 4.17
No. Lipinski's rules broken 0
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Canonical SMILES CCCn1c(=NC(=O)c2cccc(c2)C(=O)N)[nH]c2c1cccc2
Isomeric SMILES CCCn1/c(=N/C(=O)c2cccc(c2)C(=O)N)/[nH]c2c1cccc2
InChI InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mitogen-activated protein kinase kinase kinase 7 Primary target of this compound Hs Inhibitor Inhibition 8.0 pIC50 - 2
pIC50 8.0 (IC50 9.5x10-9 M) [2]
Description: In vitro kinase activity assay, measuring phosphorylation of a peptide substrate by a purified recombinant TAK1 kinase domain fused to TAB1 c-terminal domain.
interleukin 1 receptor associated kinase 4 Hs Inhibitor Inhibition 6.9 pIC50 - 2
pIC50 6.9 (IC50 1.2x10-7 M) [2]
interleukin 1 receptor associated kinase 1 Hs Inhibitor Inhibition 6.4 pIC50 - 2
pIC50 6.4 (IC50 3.9x10-7 M) [2]
CDC like kinase 2 Hs Inhibitor Inhibition 6.4 pIC50 - 2
pIC50 6.4 (IC50 4.3x10-7 M) [2]