compound E22 [PMID: 31298542]

Ligand id: 10437

Name: compound E22 [PMID: 31298542]

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 101.19
Molecular weight 525.11
XLogP 3.44
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Bioactivity Comments
Compound E22 inhibits tumour growth by >90% in the SKOV3 xenograft model [1]. It has good kinase selectivity and pharmacokinetic profiles, and is a poor hERG inhibitor (4% inhibition at 3 μM).
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
protein kinase A Hs Inhibitor Inhibition 9.5 pIC50 - 1
pIC50 9.5 (IC50 3x10-10 M) [1]
AKT serine/threonine kinase 2 Hs Inhibitor Inhibition 8.9 pIC50 - 1
pIC50 8.9 (IC50 1.2x10-9 M) [1]
AKT serine/threonine kinase 1 Hs Inhibitor Inhibition 8.9 pIC50 - 1
pIC50 8.9 (IC50 1.37x10-9 M) [1]
AKT serine/threonine kinase 3 Hs Inhibitor Inhibition 8.8 pIC50 - 1
pIC50 8.8 (IC50 1.7x10-9 M) [1]
ribosomal protein S6 kinase B1 Hs Inhibitor Inhibition 8.1 pIC50 - 1
pIC50 8.1 (IC50 8.9x10-9 M) [1]
Rho associated coiled-coil containing protein kinase 1 Hs Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 6.4x10-8 M) [1]
ribosomal protein S6 kinase A1 Hs Inhibitor Inhibition 6.9 pIC50 - 1
pIC50 6.9 (IC50 1.31x10-7 M) [1]