Compound Detail

CHEMBL178076

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COc1ccc(CCNC(=O)c2ccc3c(c2)nc(-c2ccccn2)n3C2CCCCC2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL178076
Phase	Preclinical
Structure Type	MOL
InChI Key	CLLIKRHLEHADNX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.6

MW (Da)

5.59

ALogP

HBA

HBD

78.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RNA-directed RNA polymerase CHEMBL4296320	IC50	4.92	4.92	12000.0	1
Genome polyprotein CHEMBL4620	IC50	4.92	4.92	12000.0	1
Unchecked CHEMBL612545	IC50	4.92	4.92	12000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RNA-directed RNA polymerase	IC50	=	12000.0	nM	4.92	Inhibitory activity against NS5B polymerase of hepatitis C virus	14684311
Genome polyprotein	IC50	=	12000.0	nM	4.92	Inhibitory concentration against hepatitis C virus polymerase	15633995
Unchecked	IC50	=	12000.0	nM	4.92	Inhibition of HCV NS5B polymerase	15615537
Unchecked	IC50	=	12000.0	nM	4.92	Inhibition of N-terminal hexa-histidine tagged HCV NS5B expressed in baculovirus...	25768704

PubMed	DOI	Target Context	# Activities
14684311	10.1016/j.bmcl.2003.10.023	RNA-directed RNA polymerase	1
14684311	10.1016/j.bmcl.2003.10.023	Genome polyprotein	1
15633995	10.1021/jm0400101	Genome polyprotein	1
15615537	10.1021/jm040134d	Unchecked	1
25768704	10.1016/j.ejmech.2015.03.012	Unchecked	1

Data from ChEMBL 36 via Core Engine