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Compound Detail

CHEMBL4278828

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C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278828
Phase Preclinical
Structure Type MOL
InChI Key KRSKURCJOGAEOS-GHMZBOCLSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
4.37
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23F3N6
MW 392.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.87

Activity Summary

IC50 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 8.7 8.01 2.0 2
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 7.85 7.755 14.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 2.0 nM 8.7 Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurospher... 32071674
Unchecked IC50 = 6.0 nM 8.22 Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 res... 32071674
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 14.0 nM 7.85 Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral ex... 32071674
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 22.0 nM 7.66 Inhibition of full-length C-terminal His6 tagged IDH2 R140Q mutant (1 to 452 res... 32071674
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 48.0 nM 7.32 Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 res... 32071674

Literature References

PubMed DOI Target Context # Activities
32071674 10.1021/acsmedchemlett.9b00509 Isocitrate dehydrogenase [NADP] cytoplasmic 3
32071674 10.1021/acsmedchemlett.9b00509 Unchecked 2
32071674 10.1021/acsmedchemlett.9b00509 Isocitrate dehydrogenase [NADP], mitochondrial 2
32071674 10.1021/acsmedchemlett.9b00509 ADMET 1

Data from ChEMBL 36 via Core Engine