compound 3b [PMID: 23454515]

Ligand id: 8127

Name: compound 3b [PMID: 23454515]

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 134.89
Molecular weight 498.21
XLogP 1.06
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
dual specificity tyrosine phosphorylation regulated kinase 1A Hs Inhibitor Inhibition 7.6 pIC50 - 1
pIC50 7.6 (IC50 2.8x10-8 M) [1]
CDC like kinase 1 Mm Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 6.1x10-8 M) [1]
CDC like kinase 4 Mm Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 6.1x10-8 M) [1]
dual specificity tyrosine phosphorylation regulated kinase 1B Hs Inhibitor Inhibition 7.1 pIC50 - 1
pIC50 7.1 (IC50 7.2x10-8 M) [1]
dual specificity tyrosine phosphorylation regulated kinase 2 Hs Inhibitor Inhibition 6.9 pIC50 - 1
pIC50 6.9 (IC50 1.3x10-7 M) [1]
dual specificity tyrosine phosphorylation regulated kinase 3 Hs Inhibitor Inhibition 6.7 pIC50 - 1
pIC50 6.7 (IC50 1.8x10-7 M) [1]
CDC like kinase 2 Mm Inhibitor Inhibition 6.7 pIC50 - 1
pIC50 6.7 (IC50 2.1x10-7 M) [1]
CDC like kinase 3 Mm Inhibitor Inhibition 6.3 pIC50 - 1
pIC50 6.3 (IC50 5.5x10-7 M) [1]