abemaciclib

Ligand id: 7382

Name: abemaciclib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 75
Molecular weight 506.27
XLogP 4.19
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
In vitro, and in rodent models, abemaciclib is active against HER2-positive breast tumour cells that are resistant to standard treatments [5].
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
cyclin dependent kinase 4 Inhibitor Inhibition 8.7 pIC50 - 4
pIC50 8.7 (IC50 2x10-9 M) [4]
Description: CDK4/cyclin D1 complex expressed in and purified from insect cells. Assays used the methanesulfonate salt of the compound.
cyclin dependent kinase 6 Inhibitor Inhibition 8.0 pIC50 - 4
pIC50 8.0 (IC50 1x10-8 M) [4]
Description: CDK6/cyclin D1 complex expressed in and purified from insect cells. Assays used the methanesulfonate salt of the compound.