compound 12 [PMID: 27448772]

Ligand id: 9453

Name: compound 12 [PMID: 27448772]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 119.22
Molecular weight 455.16
XLogP 1.29
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
Compound 12 exhibits a favouable kinase selectivity profile against a panel of over 420 kinases, inhibiting only three other kinases (MAP4K4, PIP5K1C, and PIP5K2C) at 1000nM [1]. Activity in cellular assays is low due to the compound's poor permeability.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
mitogen-activated protein kinase kinase kinase 7 Hs Inhibitor Inhibition 8.0 pIC50 - 1
pIC50 8.0 (IC50 1.1x10-8 M) [1]
Description: In a biochemical assay.