ibrutinib

Ligand id: 6912

Name: ibrutinib

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 99.16
Molecular weight 440.2
XLogP 4.18
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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

Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
BLK proto-oncogene, Src family tyrosine kinase Inhibitor Inhibition 9.3 – 10.0 pIC50 - 2-3
pIC50 10.0 (IC50 1x10-10 M) [2]
pIC50 9.3 (IC50 5x10-10 M) [3]
BMX non-receptor tyrosine kinase Inhibitor Inhibition 9.1 pIC50 - 2-3
pIC50 9.1 (IC50 8x10-10 M) [2]
pIC50 9.1 (IC50 8x10-10 M) [3]
Bruton tyrosine kinase Inhibitor Inhibition 8.8 – 9.3 pIC50 - 2,4
pIC50 9.3 (IC50 5x10-10 M) [4]
pIC50 8.8 (IC50 1.5x10-9 M) [2]
TXK tyrosine kinase Inhibitor Inhibition 8.7 pIC50 - 2
pIC50 8.7 (IC50 2x10-9 M) [2]
YES proto-oncogene 1, Src family tyrosine kinase Inhibitor Inhibition 8.4 pIC50 - 2
pIC50 8.4 (IC50 4.1x10-9 M) [2]
IL2 inducible T-cell kinase Inhibitor Inhibition 8.3 pIC50 - 2
pIC50 8.3 (IC50 4.9x10-9 M) [2]
LCK proto-oncogene, Src family tyrosine kinase Inhibitor Inhibition 8.2 pIC50 - 2
pIC50 8.2 (IC50 6.3x10-9 M) [2]
tec protein tyrosine kinase Inhibitor Inhibition 8.1 pIC50 - 2
pIC50 8.1 (IC50 7x10-9 M) [2]
SRC proto-oncogene, non-receptor tyrosine kinase Inhibitor Inhibition 7.7 pIC50 - 2
pIC50 7.7 (IC50 1.9x10-8 M) [2]
LYN proto-oncogene, Src family tyrosine kinase Inhibitor Inhibition 7.7 pIC50 - 2
pIC50 7.7 (IC50 2x10-8 M) [2]
FYN proto-oncogene, Src family tyrosine kinase Inhibitor Inhibition 7.5 pIC50 - 2
pIC50 7.5 (IC50 2.9x10-8 M) [2]
HCK proto-oncogene, Src family tyrosine kinase Inhibitor Inhibition 7.5 pIC50 - 2
pIC50 7.5 (IC50 2.9x10-8 M) [2]
Janus kinase 3 Inhibitor Inhibition 7.5 pIC50 - 2
pIC50 7.5 (IC50 3.2x10-8 M) [2]
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 - 2
pIC50 8.5 (IC50 3.4x10-9 M) [2]
epidermal growth factor receptor Inhibitor Inhibition 8.3 pIC50 - 2
pIC50 8.3 (IC50 5.3x10-9 M) [2]
erb-b2 receptor tyrosine kinase 2 Inhibitor Inhibition 8.2 pIC50 - 2
pIC50 8.2 (IC50 6.4x10-9 M) [2]