compound 9 [PMID: 26006010]

Ligand id: 9761

Name: compound 9 [PMID: 26006010]

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 135.42
Molecular weight 610.28
XLogP 4.03
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Bioactivity Comments
Compound 9 shows a good selectivity profile (only BTK and BMX were inhibited by >90% at 0.1 μM), and only other kinases with a conserved Cys481 were inhibited at 1 μM compound 9 [1]. In cells, compound 9 is selective for the B cell receptor pathway.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Bruton tyrosine kinase Hs Inhibitor Inhibition 8.7 pIC50 - 1
pIC50 8.7 (IC50 1.9x10-9 M) [1]
tec protein tyrosine kinase Hs Inhibitor Inhibition 8.5 pIC50 - 1
pIC50 8.5 (IC50 3.4x10-9 M) [1]
BMX non-receptor tyrosine kinase Hs Inhibitor Inhibition 8.1 pIC50 - 1
pIC50 8.1 (IC50 7.6x10-9 M) [1]
TXK tyrosine kinase Hs Inhibitor Inhibition 7.4 pIC50 - 1
pIC50 7.4 (IC50 4.1x10-8 M) [1]
BLK proto-oncogene, Src family tyrosine kinase Hs Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 6.8x10-8 M) [1]
Selectivity at catalytic receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
erb-b2 receptor tyrosine kinase 4 Hs Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 6.5x10-8 M) [1]