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Compound Detail

CHEMBL4437754

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COc1cc2[nH]c(=O)c([C@H](C)Nc3ccc(C#N)n(C)c3=O)cc2cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437754
Phase Preclinical
Structure Type MOL
InChI Key NSSCFMGYDFCYNL-JTQLQIEISA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

384.8
MW (Da)
2.93
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17ClN4O3
MW 384.82
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.15

Activity Summary

IC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 8.4 7.6271 4.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 4.0 nM 8.4 Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2... 31971798
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 11.0 nM 7.96 Inhibition of recombinant human Myc-DDK-tagged IDH1 R132H mutant using alpha-ket... 31971798
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 14.0 nM 7.85 Inhibition of IDH1 R132C mutant in human HCT116 cells assessed as reduction in 2... 31971798
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 40.0 nM 7.4 Inhibition of recombinant human Myc-DDK-tagged IDH1 R132C mutant using alpha-ket... 31971798
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 55.0 nM 7.26 Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellul... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 55.0 nM 7.26 In Vitro Biochemical Assay: Please see paper. -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 55.0 nM 7.26 Biochemical Assay: Compound 1 was not initially reported as having the greatest ... -

Literature References

PubMed DOI Target Context # Activities
31971798 10.1021/acs.jmedchem.9b01423 Isocitrate dehydrogenase [NADP] cytoplasmic 4
31971798 10.1021/acs.jmedchem.9b01423 ADMET 1
31971798 10.1021/acs.jmedchem.9b01423 No relevant target 1

Data from ChEMBL 36 via Core Engine