compound 31 [PMID: 24915291]

Ligand id: 8148

Name: compound 31 [PMID: 24915291]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 125.11
Molecular weight 560.18
XLogP 6.56
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Bioactivity Comments
Compound 31 exhibits antitumour activity in vivo [1]. Compound 31 is potently active against several B-cell receptor signalling pathway related kinases, including all but one member of the Tec family kinases and the Src family kinase Blk, but is not active against Syk or PKC and is only weakly active at JAK2 [1]. The compound has activity against three screened receptor tyrosine kinases, EGFR, HER2 and HER4 (IC50s are 11, 19 and 5.5nM respectively) [1]. We have tagged Btk as the primary target of this compound as this was the intended target of the medicinal chemistry study, although it is not the most effectively inhibited kinase..
Selectivity at Human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
BMX non-receptor tyrosine kinase Inhibitor Inhibition 8.7 pIC50 - 1
pIC50 8.7 (IC50 1.9x10-9 M) [1]
TXK tyrosine kinase Inhibitor Inhibition 8.7 pIC50 - 1
pIC50 8.7 (IC50 1.9x10-9 M) [1]
BLK proto-oncogene, Src family tyrosine kinase Inhibitor Inhibition 8.6 pIC50 - 1
pIC50 8.6 (IC50 2.7x10-9 M) [1]
Bruton tyrosine kinase Inhibitor Inhibition 8.4 pIC50 - 1
pIC50 8.4 (IC50 5x10-9 M) [1]
tec protein tyrosine kinase Inhibitor Inhibition 8.1 pIC50 - 1
pIC50 8.1 (IC50 8.2x10-9 M) [1]