Compound Detail

CHEMBL4285080

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3nc(F)ccc3F)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4285080
Phase	Preclinical
Structure Type	MOL
InChI Key	KQPYGTOTVLIIEB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.4

MW (Da)

5.22

ALogP

HBA

HBD

75.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625	IC50	7.3	6.8433	50.0	6
Unchecked CHEMBL612545	IC50	7.12	6.69	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 R132C ...	-
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, ...	-
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	100.0	nM	7.0	Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H ...	-
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	550.0	nM	6.26	In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ...	-
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	550.0	nM	6.26	In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ...	-
Unchecked	IC50	=	550.0	nM	6.26	In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ...	-

Data from ChEMBL 36 via Core Engine