compound 20 [PMID: 23489211]

Ligand id: 8124

Name: compound 20 [PMID: 23489211]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 102.42
Molecular weight 562.38
XLogP 9.83
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!)

Bioactivity Comments
We have tagged the EphA1 interaction as the primary target, as this has the only data derived from a human EphA receptor.
Selectivity at human catalytic receptors
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
EPH receptor A1 Inhibitor Inhibition 5.6 pIC50 - 1
pIC50 5.6 (IC50 2.3x10-6 M) [1]
Selectivity at mouse catalytic receptors
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
EPH receptor A6 Inhibitor Inhibition 5.8 pIC50 - 1
pIC50 5.8 (IC50 1.5x10-6 M) [1]
EPH receptor A8 Inhibitor Inhibition 5.8 pIC50 - 1
pIC50 5.8 (IC50 1.5x10-6 M) [1]
EPH receptor A7 Inhibitor Inhibition 5.7 pIC50 - 1
pIC50 5.7 (IC50 2.1x10-6 M) [1]
EPH receptor A2 Inhibitor Inhibition 5.7 pIC50 - 1
pIC50 5.7 (IC50 2.2x10-6 M) [1]
EPH receptor A3 Inhibitor Inhibition 5.6 pIC50 - 1
pIC50 5.6 (IC50 2.5x10-6 M) [1]
EPH receptor A4 Inhibitor Inhibition 5.6 pIC50 - 1
pIC50 5.6 (IC50 2.7x10-6 M) [1]
EPH receptor B2 Inhibitor Inhibition 5.4 pIC50 - 1
pIC50 5.4 (IC50 3.8x10-6 M) [1]
EPH receptor B3 Inhibitor Inhibition 5.4 pIC50 - 1
pIC50 5.4 (IC50 4.4x10-6 M) [1]
EPH receptor B4 Inhibitor Inhibition 5.4 pIC50 - 1
pIC50 5.4 (IC50 4.4x10-6 M) [1]
EPH receptor B6 Inhibitor Inhibition 5.2 pIC50 - 1
pIC50 5.2 (IC50 5.8x10-6 M) [1]
Selectivity at rat catalytic receptors
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
EPH receptor A5 Inhibitor Inhibition 5.6 pIC50 - 1
pIC50 5.6 (IC50 2.4x10-6 M) [1]
EPH receptor B1 Inhibitor Inhibition 5.4 pIC50 - 1
pIC50 5.4 (IC50 3.8x10-6 M) [1]