compound 66 [PMID: 19788238]

Ligand id: 8141

Name: compound 66 [PMID: 19788238]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 99.93
Molecular weight 417.14
XLogP 2.99
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
Non-ephrin receptor kinase off-targtes include Src, Lck, Yes1, CSK, BTK,and HER4 [1]. Note that we have tagged EphB1 as the primary target for this compound only as this receptor has the lowest IC50 value. The interaction table below shows that this compound has a high level of inhibitory activity at most of the other ephrin receptors.
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
EPH receptor B1 Hs Inhibitor Inhibition 9.0 pIC50 - 1
pIC50 9.0 (IC50 1.1x10-9 M) [1]
EPH receptor B2 Hs Inhibitor Inhibition 8.9 pIC50 - 1
pIC50 8.9 (IC50 1.2x10-9 M) [1]
EPH receptor B4 Hs Inhibitor Inhibition 8.8 pIC50 - 1
pIC50 8.8 (IC50 1.6x10-9 M) [1]
EPH receptor A2 Hs Inhibitor Inhibition 8.6 pIC50 - 1
pIC50 8.6 (IC50 2.3x10-9 M) [1]
EPH receptor A1 Hs Inhibitor Inhibition 8.5 pIC50 - 1
pIC50 8.5 (IC50 2.9x10-9 M) [1]
EPH receptor A5 Hs Inhibitor Inhibition 8.5 pIC50 - 1
pIC50 8.5 (IC50 3x10-9 M) [1]
EPH receptor A4 Hs Inhibitor Inhibition 8.5 pIC50 - 1
pIC50 8.5 (IC50 3.3x10-9 M) [1]
EPH receptor A8 Hs Inhibitor Inhibition 8.4 pIC50 - 1
pIC50 8.4 (IC50 4.5x10-9 M) [1]
EPH receptor B3 Hs Inhibitor Inhibition 7.8 pIC50 - 1
pIC50 7.8 (IC50 1.5x10-8 M) [1]
EPH receptor A3 Hs Inhibitor Inhibition 7.4 pIC50 - 1
pIC50 7.4 (IC50 4x10-8 M) [1]
EPH receptor A7 Hs Inhibitor Inhibition 5.9 pIC50 - 1
pIC50 5.9 (IC50 1.118x10-6 M) [1]