VS-5584

Ligand id: 8382

Name: VS-5584

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 107.87
Molecular weight 354.19
XLogP 1.48
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
VS-5584 has little off-target activity when screened against a panel of 400 lipid and protein kinases [1]. In vitro the compound exhibits antiproliferative effects across a wide range of human cancer cell lines, particularly against those with PI3K mutations, and dose-dependently inhibits tumour growth in human xenograft mice [1]. As VS-5584 is equipotent at mTOR and all isoforms of PI3K we have tagged each enzyme as a primary molecular target.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha Hs Inhibitor Inhibition 7.8 pIC50 - 1
pIC50 7.8 (IC50 1.6x10-8 M) [1]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma Hs Inhibitor Inhibition 7.6 pIC50 - 1
pIC50 7.6 (IC50 2.5x10-8 M) [1]
mechanistic target of rapamycin kinase Hs Inhibitor Inhibition 7.4 pIC50 - 1
pIC50 7.4 (IC50 3.7x10-8 M) [1]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta Hs Inhibitor Inhibition 7.4 pIC50 - 1
pIC50 7.4 (IC50 4.2x10-8 M) [1]
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit beta Hs Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 6.8x10-8 M) [1]