Compound Detail

CHEMBL386726

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O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL386726
Phase	Preclinical
Structure Type	MOL
InChI Key	VKTWFDHUNCNXTL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.4

MW (Da)

5.45

ALogP

HBA

HBD

51.5

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.23

IC50 2 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RNA-directed RNA polymerase CHEMBL4296320	IC50	7.58	7.58	26.0	1
Hepatitis C virus CHEMBL379	EC50	6.23	6.23	590.0	1
Hepatitis C virus CHEMBL379	IC50	6.16	6.16	690.0	1
Huh-5-2 CHEMBL613881	EC50	6.07	6.07	860.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RNA-directed RNA polymerase	IC50	=	26.0	nM	7.58	Inhibition of HCV NS5B RNA polymerase	17125247
Hepatitis C virus	EC50	=	590.0	nM	6.23	Antiviral activity against HCV infected in human Huh7 cells assessed as inhibiti...	21486696
Hepatitis C virus	IC50	=	690.0	nM	6.16	Inhibition of HCV genotype 1b NS5B polymerase expressed in Escherichia coli BL21...	21486696
Huh-5-2	EC50	=	860.0	nM	6.07	Inhibition of replication of HCV 1b BK RNA in Huh5-2 cells in presence of 10% fe...	17125247

PubMed	DOI	Target Context	# Activities
21486696	10.1016/j.bmcl.2011.03.067	Hepatitis C virus	2
17125247	10.1021/jm0610245	RNA-directed RNA polymerase	1
17125247	10.1021/jm0610245	Huh-5-2	1

Data from ChEMBL 36 via Core Engine