Compound Detail

CHEMBL483995

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CCOc1cccc(-c2ccc(NC(=O)/C(C#N)=C(/C)O)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL483995
Phase	Preclinical
Structure Type	MOL
InChI Key	RPILZQUCBKIPAZ-AQTBWJFISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.4

MW (Da)

4.05

ALogP

HBA

HBD

82.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 6.89

Ki 2 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966	Ki	7.8	7.8	16.0	1
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966	IC50	6.89	6.89	130.0	1
Dihydroorotate dehydrogenase CHEMBL3486	Ki	4.67	4.67	21500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial	Ki	=	16.0	nM	7.8	Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase	19351152
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	130.0	nM	6.89	Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase	19351152
Dihydroorotate dehydrogenase	Ki	=	21500.0	nM	4.67	Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate de...	19351152

PubMed	DOI	Target Context	# Activities
19351152	10.1021/jm800963t	Dihydroorotate dehydrogenase	2
19351152	10.1021/jm800963t	Dihydroorotate dehydrogenase (quinone), mitochondrial	2
19351152	10.1021/jm800963t	Unchecked	1

Data from ChEMBL 36 via Core Engine