Compound Detail

CHEMBL141195

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N#C/C(C(=O)Nc1ccc(C#N)cc1)=C(/O)C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL141195
Phase	Preclinical
Structure Type	MOL
InChI Key	MVCKCEDAMDIWAO-SEYXRHQNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

253.3

MW (Da)

2.24

ALogP

HBA

HBD

96.9

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL2991	IC50	7.38	7.38	42.0	1
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL2383	IC50	7.28	7.28	53.0	1

Parameter	Value	Units	Species
T1/2	6.0	hr	Mus musculus
T1/2	5.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	42.0	nM	7.38	Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse	8917650
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	53.0	nM	7.28	Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in r...	8917650

PubMed	DOI	Target Context	# Activities
8917650	10.1021/jm9604437	Mus musculus	2
8917650	10.1021/jm9604437	Rattus norvegicus	2
8917650	10.1021/jm9604437	Dihydroorotate dehydrogenase (quinone), mitochondrial	2
-	10.1007/s00044-010-9323-4	Dihydroorotate dehydrogenase	1

Data from ChEMBL 36 via Core Engine