Compound Detail

CHEMBL4292856

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C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(Cl)c2)n1)C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4292856
Phase	Preclinical
Structure Type	MOL
InChI Key	MUAWGTSYRLJHHM-VXGBXAGGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.9

MW (Da)

4.61

ALogP

HBA

HBD

62.7

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625	IC50	7.3	7.18	50.0	3
Unchecked CHEMBL612545	IC50	7.12	6.985	75.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	50.0	nM	7.3	Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H ...	-
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	75.0	nM	7.12	In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ...	-
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	75.0	nM	7.12	In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ...	-
Unchecked	IC50	=	75.0	nM	7.12	In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ...	-
Unchecked	IC50	=	140.0	nM	6.85	Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 res...	32071674

PubMed	DOI	Target Context	# Activities
32071674	10.1021/acsmedchemlett.9b00509	Unchecked	1

Data from ChEMBL 36 via Core Engine