Compound Detail

CHEMBL492772

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O=C(O)/C(O)=C/C(=O)c1ccccc1OCc1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL492772
Phase	Preclinical
Structure Type	MOL
InChI Key	YNSCIWCSWTUTPD-DHDCSXOGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.7

MW (Da)

3.63

ALogP

HBA

HBD

83.8

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.02

EC50 1 meas. best 6.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus CHEMBL379	EC50	6.27	6.27	540.0	1
Unchecked CHEMBL612545	IC50	6.02	6.02	960.0	1
Hepatitis C virus CHEMBL379	IC50	5.7	5.7	2000.0	1
Replicase polyprotein 1ab CHEMBL5118	IC50	4.54	4.54	28700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus	EC50	=	540.0	nM	6.27	Antiviral activity against HCV subgenomic replicon harboring NS5B gene transfect...	18644717
Unchecked	IC50	=	960.0	nM	6.02	Inhibition of HCV RNA dependent RNA polymerase	19233643
Hepatitis C virus	IC50	=	2000.0	nM	5.7	Inhibition of recombinant HCV 1b NS5B deltac21 RNA polymerase by scintillator co...	18644717
Replicase polyprotein 1ab	IC50	=	28700.0	nM	4.54	Inhibition of SCV helicase assessed as duplex-DNA unwinding by FRET based assay	19233643

PubMed	DOI	Target Context	# Activities
19233643	10.1016/j.bmcl.2009.02.010	Replicase polyprotein 1ab	2
18644717	10.1016/j.bmcl.2008.07.008	Hepatitis C virus	2
19233643	10.1016/j.bmcl.2009.02.010	Unchecked	1
18644717	10.1016/j.bmcl.2008.07.008	ADMET	1

Data from ChEMBL 36 via Core Engine