Compound Detail

CHEMBL258237

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CCN(CC)CCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL258237
Phase	Preclinical
Structure Type	MOL
InChI Key	XUYNPGDPUWXDRI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

622.8

MW (Da)

3.37

ALogP

HBA

HBD

163.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.77

EC50 1 meas. best 6.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus CHEMBL379	IC50	6.77	6.77	170.0	1
Unchecked CHEMBL612545	IC50	6.31	6.31	490.0	1
Hepatitis C virus CHEMBL379	EC50	6.12	6.12	760.0	1

Parameter	Value	Units	Species
T1/2	1.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus	IC50	=	170.0	nM	6.77	Inhibition of HCV 1b NS5B RNA polymerase	18457949
Unchecked	IC50	=	490.0	nM	6.31	Inhibition of HCV 1a NS5B RNA polymerase	18457949
Hepatitis C virus	EC50	=	760.0	nM	6.12	Antiviral activity against HCV 1b in human Huh7/C24 cells after 72 hrs by replic...	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