Ligand id: 9246

Name: upadacitinib

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 78.32
Molecular weight 380.16
XLogP 3.06
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
In a kinase screening panel, only two other kinases, Rock1 and Rock2 have IC50s below 1000nM [10].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Janus kinase 1 Hs Inhibitor Inhibition 7.4 – 8.5 pIC50 - 10
pIC50 8.5 (IC50 3x10-9 M) [10]
Description: at 1uM ATP in a biochemical assay
pIC50 7.4 (IC50 4.3x10-8 M) [10]
Janus kinase 2 Hs Inhibitor Inhibition 6.9 pIC50 - 10
pIC50 6.9 (IC50 1.2x10-7 M) [10]
Janus kinase 3 Hs Inhibitor Inhibition 5.6 pIC50 - 10
pIC50 5.6 (IC50 2.3x10-6 M) [10]
tyrosine kinase 2 Hs Inhibitor Inhibition 5.3 pIC50 - 10
pIC50 5.3 (IC50 4.7x10-6 M) [10]