Compound Detail

CHEMBL4448857

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CC(C)Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4448857
Phase	Preclinical
Structure Type	MOL
InChI Key	DWIQMUBNZXFUDC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.4

MW (Da)

4.93

ALogP

HBA

HBD

88.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501	IC50	7.72	7.72	19.0	1
Unchecked CHEMBL612545	IC50	7.7	7.7	20.0	1
Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625	IC50	7.11	7.11	78.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Isocitrate dehydrogenase [NADP], mitochondrial	IC50	=	19.0	nM	7.72	Inhibition of full-length C-terminal His6 tagged IDH2 R140Q mutant (1 to 452 res...	32071674
Unchecked	IC50	=	20.0	nM	7.7	Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 res...	32071674
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	78.0	nM	7.11	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	2
32071674	10.1021/acsmedchemlett.9b00509	Isocitrate dehydrogenase [NADP] cytoplasmic	2
32071674	10.1021/acsmedchemlett.9b00509	Isocitrate dehydrogenase [NADP], mitochondrial	1
32071674	10.1021/acsmedchemlett.9b00509	ADMET	1

Data from ChEMBL 36 via Core Engine