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)
Immunopharmacology Comments
TAK1 (MAP3K7) is an evolutionarily conserved regulator of pro survival signaling mediated by the TNF-α pathway that is implicated in several cancer types and inflammatory disorders. Pharmacological inhibition of TAK1 is considered as a novel intervention point with potential utility in oncology and the treatment of autoimmune diseases. Takinib is an experimental inhibitor designed to validate this mechanism. Indeed, Scarneo et al. (2018) used Takinib to validate TAK1 inhibition as a therapeutic strategy that can effectively inhibit macrophage TNF secretion, in in vitro and in vivo models [1]. This work identified that Takinib suppressed TNF production from invading macrophages at sites of inflammation.