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Compound Detail

CHEMBL4277352

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FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277352
Phase Preclinical
Structure Type MOL
InChI Key JWMKUJAOIPXYIG-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
5.15
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F7N6
MW 464.39
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.69

Activity Summary

IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 9.0 8.61 1.0 2
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 8.05 7.925 9.0 2

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
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] cytoplasmic IC50 = 6.0 nM 8.22 Inhibition of N-terminal His-tagged human recombinant IDH1 R132H mutant (1 to 41... 37235998
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 9.0 nM 8.05 Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral ex... 32071674
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 16.0 nM 7.8 Inhibition of N-terminal His-tagged human recombinant IDH2 R140Q mutant (41 to 4... 37235998

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