Compound Detail

CHEMBL4471005

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COP(=O)(Nc1nn(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4471005
Phase	Preclinical
Structure Type	MOL
InChI Key	CKJYNYKEADDAPQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

516.5

MW (Da)

4.78

ALogP

HBA

HBD

123.6

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.6

EC50 1 meas. best 8.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus CHEMBL379	EC50	8.25	8.25	5.6	1
Genome polyprotein CHEMBL5536	IC50	7.6	7.6	25.3	1
RNA-directed RNA polymerase CHEMBL4296320	IC50	6.71	6.145	196.6	2
Genome polyprotein CHEMBL3707464	IC50	5.51	5.51	3087.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus	EC50	=	5.6	nM	8.25	Antiviral activity against HCV assessed as inhibition of viral RNA replication i...	27520942
Genome polyprotein	IC50	=	25.3	nM	7.6	Inhibition of HCV genotype 1b Con1 NS5B RNA dependent RNA polymerase	27520942
RNA-directed RNA polymerase	IC50	=	196.6	nM	6.71	Inhibition of HCV genotype 4a1 NS5B RNA dependent RNA polymerase	27520942
RNA-directed RNA polymerase	IC50	=	2620.8	nM	5.58	Inhibition of HCV genotype 2a JFH NS5B RNA dependent RNA polymerase	27520942
Genome polyprotein	IC50	=	3087.9	nM	5.51	Inhibition of HCV genotype 3a NZL1 NS5B RNA dependent RNA polymerase	27520942

PubMed	DOI	Target Context	# Activities
27520942	10.1016/j.bmcl.2016.01.042	Genome polyprotein	2
27520942	10.1016/j.bmcl.2016.01.042	RNA-directed RNA polymerase	2
27520942	10.1016/j.bmcl.2016.01.042	Hepatitis C virus	1

Data from ChEMBL 36 via Core Engine