Compound Detail

CHEMBL4289685

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COc1cccc(-c2nc(N[C@H](C)C3CC3)nc(N[C@H](C)C3CC3)n2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4289685
Phase	Preclinical
Structure Type	MOL
InChI Key	WYXMPHFGDDGKSR-VXGBXAGGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.5

MW (Da)

3.36

ALogP

HBA

HBD

84.8

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625	IC50	7.0	6.5067	100.0	3
Unchecked CHEMBL612545	IC50	6.26	6.215	550.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
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, ...	-
Unchecked	IC50	=	677.0	nM	6.17	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	1

Data from ChEMBL 36 via Core Engine