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Compound Detail

CHEMBL3949375

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Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)ncc1-c1ccnc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3949375
Phase Preclinical
Structure Type MOL
InChI Key ABQRTQHBTVLJNQ-PMUMKWKESA-N
1
Targets
7
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

488.5
MW (Da)
4.14
ALogP
8
HBA
2
HBD
113.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F3N6O3
MW 488.47
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.62

Activity Summary

IC50 7 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.48 7.2443 33.0 7

Pharmacokinetic Data

Parameter Value Units Species
CL 84.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 33.0 nM 7.48 LC-MS Detection of 2-HG Assay: The biochemical reactions were performed at room ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 33.0 nM 7.48 Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as su... 29057061
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 33.0 nM 7.48 Mutant IDH1 Biochemical Assay: LC-MS Detection of 2-HG: Mutant IDH1 R132H cataly... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 79.0 nM 7.1 Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 82.0 nM 7.09 Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 82.0 nM 7.09 Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 102.0 nM 6.99 Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2... 29057061

Literature References

PubMed DOI Target Context # Activities
29057061 10.1021/acsmedchemlett.7b00342 Isocitrate dehydrogenase [NADP] cytoplasmic 2
29057061 10.1021/acsmedchemlett.7b00342 ADMET 1

Data from ChEMBL 36 via Core Engine