compound 36 [PMID: 21958547]

Ligand id: 9391

Name: compound 36 [PMID: 21958547]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 65.76
Molecular weight 438.25
XLogP 3.42
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
In B cell proliferation assays compound 36 inhibits proliferation with an IC50 of 3.41nM [1]. Compound 36 inhibits EGFR with an IC50 of 1.4nM, if a pre-incubation step is included in the assay. The same pre-incubation reduces BTK inhibition from 1.93nM (IC50 ) to 0,7nM.
The kinact/KI value (a measure of the efficiency of covalent inhibitors) for BTK is 53200 (1/M-s) and for EGFR is 101000 (1/M-s), suggesting that compound 36 could potentially inhibit EGFR in cells and tissues.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
Bruton tyrosine kinase Hs Inhibitor Inhibition 8.7 pIC50 - 1
pIC50 8.7 (IC50 1.93x10-9 M) [1]
SRC proto-oncogene, non-receptor tyrosine kinase Hs Inhibitor Inhibition 6.5 pIC50 - 1
pIC50 6.5 (IC50 2.98x10-7 M) [1]
LYN proto-oncogene, Src family tyrosine kinase Hs Inhibitor Inhibition 6.2 pIC50 - 1
pIC50 6.2 (IC50 6.24x10-7 M) [1]
LCK proto-oncogene, Src family tyrosine kinase Hs Inhibitor Inhibition 6.1 pIC50 - 1
pIC50 6.1 (IC50 7.72x10-7 M) [1]