duvelisib

Ligand id: 7795

Name: duvelisib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 86.8
Molecular weight 416.12
XLogP 4.95
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Bioactivity Comments
Duvelisib binds 1000-fold more potently to PI3Kδ isoform in comparison to the α isoform and 19 times more potently than to the γ isoform. Duvelisib has a comparable KD and association rate for the PI3Kδ isoform to idelalisib, but has a much slower dissociation rate, resulting in a long target residency time (τ) of 2 hours [2].
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta Inhibitor Inhibition 8.6 pIC50 - 3
pIC50 8.6 (IC50 2.5x10-9 M) [3]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma Inhibitor Inhibition 7.6 pIC50 - 3
pIC50 7.6 (IC50 2.7x10-8 M) [3]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit beta Inhibitor Inhibition 7.1 pIC50 - 3
pIC50 7.1 (IC50 8.5x10-8 M) [3]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha Inhibitor Inhibition 5.8 pIC50 - 3
pIC50 5.8 (IC50 1.602x10-6 M) [3]