Compound Detail

CHEMBL425693

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL425693
Phase	Preclinical
Structure Type	MOL
InChI Key	BTHWMJUPMGCKFS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.4

MW (Da)

5.59

ALogP

HBA

HBD

42.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.55

EC50 2 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RNA-directed RNA polymerase CHEMBL4296320	EC50	8.22	8.22	6.0	1
RNA-directed RNA polymerase CHEMBL4296320	IC50	7.55	7.33	28.0	3
Hepatitis C virus CHEMBL379	EC50	5.18	5.18	6600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RNA-directed RNA polymerase	EC50	=	6.0	nM	8.22	Effective concentration to inhibit the activity of RNA dependent RNA polymerase ...	15743173
RNA-directed RNA polymerase	IC50	=	28.0	nM	7.55	Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5...	15743173
RNA-directed RNA polymerase	IC50	=	30.0	nM	7.52	Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA	16908138
RNA-directed RNA polymerase	IC50	=	120.0	nM	6.92	Inhibition of Hepatitis C virus NS5B polymerase	27501244
Hepatitis C virus	EC50	=	6600.0	nM	5.18	Inhibition of HCV RNA replication by replicon assay	16908138

PubMed	DOI	Target Context	# Activities
15743173	10.1021/jm049122i	RNA-directed RNA polymerase	2
16908138	10.1016/j.bmcl.2006.07.074	RNA-directed RNA polymerase	1
16908138	10.1016/j.bmcl.2006.07.074	Hepatitis C virus	1
27501244	10.1021/acs.jmedchem.6b00915	RNA-directed RNA polymerase	1

Data from ChEMBL 36 via Core Engine