compound 38 [PMID: 24915291]

Ligand id: 8145

Name: compound 38 [PMID: 24915291]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 5
Rotatable bonds 15
Topological polar surface area 154.21
Molecular weight 617.2
XLogP 5.73
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

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

Bioactivity Comments
Compound 38 is highly potent against other Tec family kinases, and the receptor tyrosine kinases, EGFR, HER2 and HER4 [1], most likely by forming a covalent bond with a cysteine residue conserved amongst these proteins.
We have mapped Btk as this compound's primary target based on it being the intended target of the medicinal chemistry design [1], but include other equally well (and more potently) inhibited kinases in the interaction tables below.
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 9.1 pIC50 - 1
pIC50 9.1 (IC50 7.1x10-10 M) [1]
TXK tyrosine kinase Inhibitor Inhibition 8.9 pIC50 - 1
pIC50 8.9 (IC50 1.4x10-9 M) [1]
BLK proto-oncogene, Src family tyrosine kinase Inhibitor Inhibition 8.4 pIC50 - 1
pIC50 8.4 (IC50 4.2x10-9 M) [1]
Bruton tyrosine kinase Inhibitor Inhibition >8.4 pIC50 - 1
pIC50 >8.4 (IC50 <4.4x10-9 M) [1]
tec protein tyrosine kinase Inhibitor Inhibition 8.2 pIC50 - 1
pIC50 8.2 (IC50 6.3x10-9 M) [1]
Selectivity at human catalytic receptors
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
erb-b2 receptor tyrosine kinase 4 Inhibitor Inhibition 8.5 pIC50 - 1
pIC50 8.5 (IC50 3.3x10-9 M) [1]
epidermal growth factor receptor Inhibitor Inhibition 8.1 pIC50 - 1
pIC50 8.1 (IC50 7x10-9 M) [1]
erb-b2 receptor tyrosine kinase 2 Inhibitor Inhibition 8.1 pIC50 - 1
pIC50 8.1 (IC50 7x10-9 M) [1]