Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5269195

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccccc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5269195
Phase Preclinical
Structure Type MOL
InChI Key RAJZEQSIULHTBW-LAUBAEHRSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
5.30
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.61
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O2
MW 402.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.74

Activity Summary

IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 6.92 6.845 120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 120.0 nM 6.92 Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escher... 28197303
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 170.0 nM 6.77 Inhibition of IDH1 R132H mutant expressed in human HCT-116 cells assessed as eff... 28197303

Literature References

PubMed DOI Target Context # Activities
28197303 10.1021/acsmedchemlett.6b00334 Isocitrate dehydrogenase [NADP] cytoplasmic 2

Data from ChEMBL 36 via Core Engine