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Compound Detail

CHEMBL4788410

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CC(C)(O)CNc1nc(Nc2ccncc2)nc(-c2cccc(C(F)(F)F)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4788410
Phase Preclinical
Structure Type MOL
InChI Key SQIIQDTYKKYOHS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
3.27
ALogP
8
HBA
3
HBD
108.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F3N7O
MW 405.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 6.18 6.18 663.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 663.4 nM 6.18 Inhibition of IDH2 R140Q 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