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Compound Detail

CHEMBL4851468

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CCc1ccc(OC)cc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4851468
Phase Preclinical
Structure Type MOL
InChI Key BENPNMQMBNCKEA-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

589.2
MW (Da)
6.32
ALogP
7
HBA
1
HBD
76.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H33ClN4O3S
MW 589.16
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.04

Activity Summary

IC50 6 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.12 6.7367 75.0 6

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH ... 33822623
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 114.0 nM 6.94 Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH ... 33822623
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 120.0 nM 6.92 Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH ... 33822623
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 130.0 nM 6.89 Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH ... 33822623
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 420.0 nM 6.38 Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH ... 33822623
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 670.0 nM 6.17 Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH ... 33822623

Literature References

PubMed DOI Target Context # Activities
33822623 10.1021/acs.jmedchem.1c00019 Isocitrate dehydrogenase [NADP] cytoplasmic 8
33822623 10.1021/acs.jmedchem.1c00019 ADMET 2
33822623 10.1021/acs.jmedchem.1c00019 No relevant target 1

Data from ChEMBL 36 via Core Engine