Compound Detail

CHEMBL411288

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CC(C)CCn1nc(-c2ccn(C)c2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL411288
Phase	Preclinical
Structure Type	MOL
InChI Key	MFEHXZZCMOPHIJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

534.6

MW (Da)

1.93

ALogP

HBA

HBD

164.8

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.47

EC50 1 meas. best 7.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus CHEMBL379	EC50	7.62	7.62	24.0	1
Unchecked CHEMBL612545	IC50	7.47	7.47	34.0	1
Hepatitis C virus CHEMBL379	IC50	7.33	7.33	47.0	1

Parameter	Value	Units	Species
T1/2	0.6333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus	EC50	=	24.0	nM	7.62	Antiviral activity against HCV 1b in human Huh7/C24 cells after 72 hrs by replic...	18457949
Unchecked	IC50	=	34.0	nM	7.47	Inhibition of HCV 1a NS5B RNA polymerase	18457949
Hepatitis C virus	IC50	=	47.0	nM	7.33	Inhibition of HCV 1b NS5B RNA polymerase	18457949

PubMed	DOI	Target Context	# Activities
18457949	10.1016/j.bmcl.2008.02.072	Hepatitis C virus	2
18457949	10.1016/j.bmcl.2008.02.072	ADMET	1
18457949	10.1016/j.bmcl.2008.02.072	Liver microsomes	1
18457949	10.1016/j.bmcl.2008.02.072	Unchecked	1

Data from ChEMBL 36 via Core Engine