compound 4g [PMID: 21316219]

Ligand id: 8211

Name: compound 4g [PMID: 21316219]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 74.43
Molecular weight 352.13
XLogP 5.66
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

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

Bioactivity Comments
0.1μM of compound 4g inhibits seven kinases (out of a selectivity profiling set of 108) by >80%, inhibiting ITK by 79% in this screen [1]. These off-targets are RSK1, TrkA, PIM1, FLT3, RET, JAK2 and Aurora kinase A. KDR is inhibited by 75% in the same assay [1].
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
IL2 inducible T cell kinase Hs Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 6x10-8 M) [1]