Ligand id: 8014

Name: CHIR-99021

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 115.2
Molecular weight 464.1
XLogP 4.16
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
Oral administration of CHIR-99021 (30 mg/kg) increases glucose metabolism in a rodent model of type 2 diabetes [5]. In additional in vivo experiments, CHIR-99021 treatment improves glucose tolerance and reduces hyperglycemia [5].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
glycogen synthase kinase 3 beta Hs Inhibitor Inhibition 8.2 pIC50 - 5
pIC50 8.2 (IC50 6.7x10-9 M) [5]
glycogen synthase kinase 3 alpha Hs Inhibitor Inhibition 8.0 pIC50 - 5
pIC50 8.0 (IC50 9.8x10-9 M) [5]
cyclin dependent kinase 1 Hs Inhibitor Inhibition 5.1 pIC50 - 5
pIC50 5.1 (IC50 8.8x10-6 M) [5]
mitogen-activated protein kinase 1 Hs Inhibitor Inhibition <5.0 pIC50 - 5
pIC50 <5.0 (IC50 >1x10-5 M) [5]