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Compound Detail

CHEMBL4112957

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Cc1ccc(-c2noc(C(C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4112957
Phase Preclinical
Structure Type MOL
InChI Key SNSAPFWSGVJLEA-HUFXEGEASA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
2.99
ALogP
9
HBA
2
HBD
126.5
PSA (Ų)
0.59
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 C20H20F2N6O4
MW 446.41
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.45

Activity Summary

IC50 8 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.77 7.18 17.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 17.0 nM 7.77 Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 24.0 nM 7.62 Mutant IDH1 Biochemical Assay: LC-MS Detection of 2-HG: Mutant IDH1 R132H cataly... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 26.5 nM 7.58 LC-MS Detection of 2-HG Assay: The biochemical reactions were performed at room ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 30.5 nM 7.52 Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 30.0 nM 7.52 Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 268.0 nM 6.57 Mutant IDH1 Biochemical Assay: LC-MS Detection of 2-HG: Mutant IDH1 R132H cataly... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 370.0 nM 6.43 Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 370.0 nM 6.43 Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... -

Data from ChEMBL 36 via Core Engine