Compound Detail

CHEMBL1929435

Enter ChEMBL ID:

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

CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccc(F)cc2)c(C(=O)OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1929435
Phase	Preclinical
Structure Type	MOL
InChI Key	IYKUBGQVTQQVJG-ZCXUNETKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.4

MW (Da)

3.96

ALogP

HBA

HBD

99.4

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966	IC50	6.96	6.96	110.0	1
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL2383	IC50	6.46	6.46	350.0	1
PBMC CHEMBL613107	IC50	5.7	5.7	2000.0	1

Parameter	Value	Units	Species
T1/2	0.9	hr	Rattus norvegicus
T1/2	336.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	110.0	nM	6.96	Inhibition of human dihydroorotate dehydrogenase	22078215
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	350.0	nM	6.46	Inhibition of rat dihydroorotate dehydrogenase	22078215
PBMC	IC50	=	2000.0	nM	5.7	Antiproliferative activity against PHA-stimulated human PBMC assessed as inhibit...	22078215

PubMed	DOI	Target Context	# Activities
22078215	10.1016/j.bmcl.2011.10.052	Dihydroorotate dehydrogenase (quinone), mitochondrial	2
22078215	10.1016/j.bmcl.2011.10.052	Rattus norvegicus	2
22078215	10.1016/j.bmcl.2011.10.052	ADMET	2
22078215	10.1016/j.bmcl.2011.10.052	PBMC	1
22078215	10.1016/j.bmcl.2011.10.052	Homo sapiens	1

Data from ChEMBL 36 via Core Engine