Compound Detail

CHEMBL4287154

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CC(=O)N1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4287154
Phase	Preclinical
Structure Type	MOL
InChI Key	YVNPRQSYAIXEEB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.4

MW (Da)

3.58

ALogP

HBA

HBD

95.9

PSA (Å²)

0.64

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