Compound Detail

CHEMBL3927131

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CCCC(C)N(/N=C/c1ccccc1C(=O)O)c1nc(-c2ccccc2Cl)cs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3927131
Phase	Preclinical
Structure Type	MOL
InChI Key	MXEWWTKKSJEFBI-ZMOGYAJESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.0

MW (Da)

6.19

ALogP

HBA

HBD

65.8

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966	IC50	7.72	7.72	19.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.23	5.59	588.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	19.0	nM	7.72	Inhibition of recombinant human DHODH by DCIP-based assay	-
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	19.1	nM	7.72	Method for Testing Activities of Compounds at Enzyme Level: Principles of activi...	-
NON-PROTEIN TARGET	IC50	=	588.0	nM	6.23	Cytotoxicity against human HCT116 cells assessed as decrease in cell proliferati...	-
NON-PROTEIN TARGET	IC50	=	988.0	nM	6.0	Cytotoxicity against human BxPC3 cells assessed as decrease in cell proliferatio...	-
NON-PROTEIN TARGET	IC50	=	29132.0	nM	4.54	Cytotoxicity against human WI38 cells assessed as decrease in cell proliferation...	-

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

Data from ChEMBL 36 via Core Engine