Compound Detail

CHEMBL3959360

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CN(/N=C/c1ccc(F)cc1C(=O)O)c1nc(-c2ccccc2Cl)cs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3959360
Phase	Preclinical
Structure Type	MOL
InChI Key	PUXYLJBLKNTVRA-ZVBGSRNCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.8

MW (Da)

4.77

ALogP

HBA

HBD

65.8

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966	IC50	8.74	8.72	1.8	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.64	6.41	23.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	1.8	nM	8.74	Method for Testing Activities of Compounds at Enzyme Level: Principles of activi...	-
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	2.0	nM	8.7	Inhibition of recombinant human DHODH by DCIP-based assay	-
NON-PROTEIN TARGET	IC50	=	23.0	nM	7.64	Cytotoxicity against human HCT116 cells assessed as decrease in cell proliferati...	-
NON-PROTEIN TARGET	IC50	=	88.0	nM	7.06	Cytotoxicity against human BxPC3 cells assessed as decrease in cell proliferatio...	-
NON-PROTEIN TARGET	IC50	=	29738.0	nM	4.53	Cytotoxicity against human WI38 cells assessed as decrease in cell proliferation...	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C6MD00179C	HCT-116	13
-	10.1039/C6MD00179C	BXPC-3	13
-	10.1039/C6MD00179C	Molecular identity unknown	8
-	10.1039/C6MD00179C	NON-PROTEIN TARGET	3
-	10.1039/C6MD00179C	Dihydroorotate dehydrogenase (quinone), mitochondrial	1

Data from ChEMBL 36 via Core Engine