Ligand id: 9240

Name: AGI-5198

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 67.23
Molecular weight 462.24
XLogP 4.55
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
AGI-5198 inhibits R132H IDH1 with an IC50 of 70nM, but 13000 nM Ki against wild-type IDH1 enzyme and inactive against IDH2 (selected mutants and wild-type enzyme) [2]. In cellular in vitro assays and in vivo, AGI-5198 inhibits proliferation of IDH1-mutant, but not IDH1-wild-type glioma cells.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
isocitrate dehydrogenase (NADP(+)) 1 Hs Inhibitor Inhibition 4.9 pKi -
pKi 4.9 (Ki 1.3x10-5 M)