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Compound Detail

CHEMBL4280772

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FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280772
Phase Preclinical
Structure Type MOL
InChI Key GJNPRCBREKXFRM-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

436.3
MW (Da)
4.37
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15F7N6
MW 436.34
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.86

Activity Summary

IC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 9.0 8.1167 1.0 3
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 8.52 8.07 3.0 3
Unchecked
CHEMBL612545
 IC50 8.05 8.05 9.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 1.0 nM 9.0 Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurospher... 32071674
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 3.0 nM 8.52 Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral ex... 32071674
Unchecked IC50 = 9.0 nM 8.05 Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 res... 32071674
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 9.0 nM 8.05 Inhibition of N-terminal His-tagged human recombinant IDH1 R132H mutant (1 to 41... 37235998
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 13.0 nM 7.89 Inhibition of N-terminal His-tagged human recombinant IDH2 R140Q mutant (41 to 4... 37235998
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 16.0 nM 7.8 Inhibition of full-length C-terminal His6 tagged IDH2 R140Q mutant (1 to 452 res... 32071674
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 50.0 nM 7.3 Inhibition of IDH1 R132H/R132C mutant in human HT1080 cells assessed as reductio... -

Literature References

PubMed DOI Target Context # Activities
32071674 10.1021/acsmedchemlett.9b00509 Isocitrate dehydrogenase [NADP], mitochondrial 2
32071674 10.1021/acsmedchemlett.9b00509 Unchecked 1
32071674 10.1021/acsmedchemlett.9b00509 Isocitrate dehydrogenase [NADP] cytoplasmic 1
32071674 10.1021/acsmedchemlett.9b00509 ADMET 1
37235998 10.1016/j.ejmech.2023.115464 Isocitrate dehydrogenase [NADP], mitochondrial 1
37235998 10.1016/j.ejmech.2023.115464 Isocitrate dehydrogenase [NADP] cytoplasmic 1

Data from ChEMBL 36 via Core Engine