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Compound Detail

CHEMBL4106576

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CC(Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Cl)c(OC(F)(F)F)c2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4106576
Phase Preclinical
Structure Type MOL
InChI Key WXPAQCJZFINGNQ-VPQWPZGESA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

532.8
MW (Da)
4.10
ALogP
10
HBA
2
HBD
135.7
PSA (Ų)
0.43
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 C20H17ClF4N6O5
MW 532.84
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.41

Activity Summary

IC50 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 8.3 7.625 5.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 5.0 nM 8.3 Mutant IDH1 Biochemical Assay: LC-MS Detection of 2-HG: Mutant IDH1 R132H cataly... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 5.5 nM 8.26 LC-MS Detection of 2-HG Assay: The biochemical reactions were performed at room ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 7.0 nM 8.15 Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 7.0 nM 8.15 Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 7.0 nM 8.15 Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 77.0 nM 7.11 Mutant IDH1 Biochemical Assay: LC-MS Detection of 2-HG: Mutant IDH1 R132H cataly... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 364.0 nM 6.44 Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 364.0 nM 6.44 Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... -

Data from ChEMBL 36 via Core Engine