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Compound Detail

CHEMBL4761041

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C=CCOC(C)(C)CNc1nc(Nc2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4761041
Phase Preclinical
Structure Type MOL
InChI Key WVHBTMZMTSRPOP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
5.09
ALogP
7
HBA
2
HBD
84.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F3N6O
MW 444.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 7.34 7.06 46.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 46.0 nM 7.34 Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH ... 32679449
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 166.8 nM 6.78 Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH ... 32679449

Literature References

PubMed DOI Target Context # Activities
32679449 10.1016/j.ejmech.2020.112491 Isocitrate dehydrogenase [NADP], mitochondrial 5
32679449 10.1016/j.ejmech.2020.112491 TF-1 1

Data from ChEMBL 36 via Core Engine