Compound Detail

CHEMBL2180746

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Cc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2180746
Phase	Preclinical
Structure Type	MOL
InChI Key	FMROPZMGAOICAF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.6

MW (Da)

5.57

ALogP

HBA

HBD

49.4

PSA (Å²)

0.51

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	6.422	50.0	5

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 IDH1 R132C mutant using alpha-ketoglutarate as substrate after 60 ...	24900389
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	90.0	nM	7.05	Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 ...	24900389
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	390.0	nM	6.41	Inhibition of IDH1 R132C mutant overexpressed in human HT1080 cells assessed as ...	24900389
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	580.0	nM	6.24	Inhibition of IDH1 R132H mutant expressed in human U87 cells assessed as inhibit...	24900389
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	7700.0	nM	5.11	Inhibition of wild type IDH1 using DL-isocitrate as substrate by resazurin-based...	24900389

PubMed	DOI	Target Context	# Activities
24900389	10.1021/ml300225h	Isocitrate dehydrogenase [NADP] cytoplasmic	9
24900389	10.1021/ml300225h	HT-1080	1
24900389	10.1021/ml300225h	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine