Compound Detail

CHEMBL4280132

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FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(Cl)n3)n2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4280132
Phase	Preclinical
Structure Type	MOL
InChI Key	WFTCEDYVKXKHBE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

430.8

MW (Da)

4.79

ALogP

HBA

HBD

75.6

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625	IC50	9.15	9.15	0.7	1
Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501	IC50	8.22	8.22	6.0	1
Unchecked CHEMBL612545	IC50	8.22	8.22	6.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	0.7	nM	9.15	Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurospher...	32071674
Unchecked	IC50	=	6.0	nM	8.22	Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 res...	32071674
Isocitrate dehydrogenase [NADP], mitochondrial	IC50	=	6.0	nM	8.22	Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral ex...	32071674

PubMed	DOI	Target Context	# Activities
32071674	10.1021/acsmedchemlett.9b00509	Unchecked	1
32071674	10.1021/acsmedchemlett.9b00509	Isocitrate dehydrogenase [NADP] cytoplasmic	1
32071674	10.1021/acsmedchemlett.9b00509	Isocitrate dehydrogenase [NADP], mitochondrial	1

Data from ChEMBL 36 via Core Engine