acalabrutinib

Ligand id: 8912

Name: acalabrutinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 118.51
Molecular weight 465.19
XLogP 3.58
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!)

Bioactivity Comments
Acalabrutinib has improved selectivity, pharmacologic features (rapid oral absorption, favourable plasma exposure and a short half-life for example) and in vivo target coverage compared to the first generation BTK inhibitor, ibrutinib [2-3]. The IC50 values in the table below are for kinases that contain a cysteine residue aligning with Cysteine-481 in BTK (with exception of LYN). Unlike ibrutinib, acalabrutinib is devoid of activity across the SRC family kinases (IC50s > 1000 nM) [2].
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
Bruton tyrosine kinase Inhibitor Inhibition >8.0 pEC50 - 1
pEC50 >8.0 (EC50 <1x10-8 M) [1]
FYN proto-oncogene, Src family tyrosine kinase Inhibitor Inhibition <6.0 pEC50 - 1
pEC50 <6.0 (EC50 >1x10-6 M) [1]
LCK proto-oncogene, Src family tyrosine kinase Inhibitor Inhibition <6.0 pEC50 - 1
pEC50 <6.0 (EC50 >1x10-6 M) [1]
LYN proto-oncogene, Src family tyrosine kinase Inhibitor Inhibition 6.0 pEC50 - 1
pEC50 6.0 (EC50 1x10-6 M) [1]
SRC proto-oncogene, non-receptor tyrosine kinase Inhibitor Inhibition <6.0 pEC50 - 1
pEC50 <6.0 (EC50 >1x10-6 M) [1]
Bruton tyrosine kinase Inhibitor Inhibition 8.3 pIC50 - 2
pIC50 8.3 (IC50 5.1x10-9 M) [2]
BMX non-receptor tyrosine kinase Inhibitor Inhibition 7.3 pIC50 - 2
pIC50 7.3 (IC50 4.6x10-8 M) [2]
tec protein tyrosine kinase Inhibitor Inhibition 7.0 pIC50 - 2
pIC50 7.0 (IC50 9.3x10-8 M) [2]
TXK tyrosine kinase Inhibitor Inhibition 6.4 pIC50 - 2
pIC50 6.4 (IC50 3.68x10-7 M) [2]
BLK proto-oncogene, Src family tyrosine kinase Inhibitor Inhibition <6.0 pIC50 - 2
pIC50 <6.0 (IC50 >1x10-6 M) [2]
IL2 inducible T-cell kinase Inhibitor Inhibition <6.0 pIC50 - 2
pIC50 <6.0 (IC50 >1x10-6 M) [2]
Janus kinase 3 Inhibitor Inhibition <6.0 pIC50 - 2
pIC50 <6.0 (IC50 >1x10-6 M) [2]
LYN proto-oncogene, Src family tyrosine kinase Inhibitor Inhibition <6.0 pIC50 - 2
pIC50 <6.0 (IC50 >1x10-6 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 7.8 pIC50 - 2
pIC50 7.8 (IC50 1.6x10-8 M) [2]
epidermal growth factor receptor Inhibitor Inhibition <6.0 pIC50 - 2
pIC50 <6.0 (IC50 >1x10-6 M) [2]
erb-b2 receptor tyrosine kinase 2 Inhibitor Inhibition <6.0 pIC50 - 2
pIC50 <6.0 (IC50 >1x10-6 M) [2]