Compound Detail

CHEMBL264034

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COc1ccc(CCNC(=O)c2ccc3c(c2)nc(-c2ccc(OCC(=O)NCCCN(C)C)cc2)n3C2CCCCC2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL264034
Phase	Preclinical
Structure Type	MOL
InChI Key	YOLNYVZKZKKTTJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

641.8

MW (Da)

5.64

ALogP

HBA

HBD

107.0

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus CHEMBL379	IC50	4.85	4.85	14000.0	1
RNA-directed RNA polymerase CHEMBL4296320	IC50	4.85	4.85	14000.0	1
Unchecked CHEMBL612545	IC50	4.85	4.85	14000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RNA-directed RNA polymerase	IC50	=	14000.0	nM	4.85	Inhibitory activity against NS5B polymerase of hepatitis C virus	14684311
Hepatitis C virus	IC50	=	14000.0	nM	4.85	Inhibition of N-terminal hexahistidine tagged HCV 1b NS5B polymerase expressed i...	19945870
Unchecked	IC50	=	14000.0	nM	4.85	Inhibition of HCV NS5B polymerase	22849725
Unchecked	IC50	=	14000.0	nM	4.85	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
19945870	10.1016/j.bmcl.2009.10.136	Hepatitis C virus	1
22849725	10.1021/jm3006788	Unchecked	1
25768704	10.1016/j.ejmech.2015.03.012	Unchecked	1

Data from ChEMBL 36 via Core Engine