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Compound Detail

CHEMBL3682093

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CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3682093
Phase Preclinical
Structure Type MOL
InChI Key BEWLUEOYYPKPQL-PGRDOPGGSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
3.30
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N6O3
MW 466.59
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.16

Activity Summary

IC50 4 meas. best 8.09
Kd 4 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 8.09 7.3625 8.2 4
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 Kd 5.96 5.865 1100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 8.2 nM 8.09 Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escher... 36952395
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 25.2 nM 7.6 Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 51.0 nM 7.29 Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 341.0 nM 6.47 Inhibition of recombinant wildtype IDH1 (unknown origin) expressed in Escherichi... 36952395
Isocitrate dehydrogenase [NADP] cytoplasmic Kd = 1100.0 nM 5.96 Binding affinity to recombinant IDH1 R132H mutant (unknown origin) expressed in ... 36952395
Isocitrate dehydrogenase [NADP] cytoplasmic Kd = 1700.0 nM 5.77 Binding affinity to recombinant wildtype IDH1 (unknown origin) expressed in Esch... 36952395

Literature References

PubMed DOI Target Context # Activities
36952395 10.1021/acs.jmedchem.3c00203 Isocitrate dehydrogenase [NADP] cytoplasmic 18
36952395 10.1021/acs.jmedchem.3c00203 Unchecked 1

Data from ChEMBL 36 via Core Engine