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Compound Detail

CHEMBL4282086

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C[C@@H](Nc1nc(N[C@@H]2C[C@H]2c2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282086
Phase Preclinical
Structure Type MOL
InChI Key MPVKJRGUFDYPQR-RPVQJOFSSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
5.13
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F3N6
MW 440.47
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.93

Activity Summary

IC50 8 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.3 7.165 50.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 50.0 nM 7.3 Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 50.0 nM 7.3 Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C): The following describes the experime... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C): The following describes the experime... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -

Data from ChEMBL 36 via Core Engine