Compound Detail

CHEMBL4444480

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COP(=O)(Nc1nc(-c2ccc(-c3cc4nc(C)cc(N)n4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4444480
Phase	Preclinical
Structure Type	MOL
InChI Key	HUWXYVANKPAVLJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

548.6

MW (Da)

5.30

ALogP

HBA

HBD

144.7

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.84

EC50 1 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus CHEMBL379	EC50	9.52	9.52	0.3	1
Genome polyprotein CHEMBL5536	IC50	7.84	7.84	14.3	1
RNA-directed RNA polymerase CHEMBL4296320	IC50	7.61	7.09	24.4	2
Genome polyprotein CHEMBL3707464	IC50	6.92	6.92	119.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus	EC50	=	0.3	nM	9.52	Antiviral activity against HCV assessed as inhibition of viral RNA replication i...	27520942
Genome polyprotein	IC50	=	14.3	nM	7.84	Inhibition of HCV genotype 1b Con1 NS5B RNA dependent RNA polymerase	27520942
RNA-directed RNA polymerase	IC50	=	24.4	nM	7.61	Inhibition of HCV genotype 4a1 NS5B RNA dependent RNA polymerase	27520942
Genome polyprotein	IC50	=	119.1	nM	6.92	Inhibition of HCV genotype 3a NZL1 NS5B RNA dependent RNA polymerase	27520942
RNA-directed RNA polymerase	IC50	=	271.8	nM	6.57	Inhibition of HCV genotype 2a JFH 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