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Compound Detail

CHEMBL4586919

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C=CC(=O)N1CCN(C(CC)c2ccc([C@H](C)Nc3nc(N)cc(N4C(=O)OCC4(C)C)n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4586919
Phase Preclinical
Structure Type MOL
InChI Key IRYXPSUOUWFUGU-YMXDCFFPSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
3.75
ALogP
8
HBA
2
HBD
116.9
PSA (Ų)
0.52
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N7O3
MW 507.64
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.74

Activity Summary

IC50 6 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 8.05 7.865 8.9 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 8.89 nM 8.05 Inhibition of N-terminal His-tagged IDH1 R132C mutant (unknown origin) expressed... 29847930
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 8.89 nM 8.05 Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 11.0 nM 7.96 Inhibition of N-terminal His-tagged IDH1 R132H mutant (unknown origin) expressed... 29847930
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 11.0 nM 7.96 Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 18.0 nM 7.75 Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 38.5 nM 7.42 Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... -

Literature References

PubMed DOI Target Context # Activities
29847930 10.1021/acs.jmedchem.8b00159 Isocitrate dehydrogenase [NADP] cytoplasmic 2

Data from ChEMBL 36 via Core Engine