neratinib

Ligand id: 5686

Name: neratinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 112.4
Molecular weight 556.2
XLogP 4.13
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

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

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 2 Inhibitor Inhibition 8.2 pKd - 1
pKd 8.2 (Kd 6x10-9 M) [1]
erb-b2 receptor tyrosine kinase 2 Inhibitor Inhibition 7.2 pIC50 - 3
pIC50 7.2 (IC50 5.9x10-8 M) [3]
Description: Inhibition of autophosphorylation of the cytoplasmic domain of the RTK in a cell free system.
epidermal growth factor receptor Inhibitor Inhibition 7.0 pIC50 - 3
pIC50 7.0 (IC50 9.2x10-8 M) [3]
Description: Inhibition of autophosphorylation of the cytoplasmic domain of the RTK in a cell free system.