Compound Detail

CHEMBL202319

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O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCC1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL202319
Phase	Preclinical
Structure Type	MOL
InChI Key	WQCGANAJIIVGSB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.5

MW (Da)

3.07

ALogP

HBA

HBD

100.8

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 6.82

IC50 1 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RNA-directed RNA polymerase CHEMBL4296320	IC50	7.89	7.89	13.0	1
RNA-directed RNA polymerase CHEMBL4296320	EC50	6.82	6.82	152.0	1

Parameter	Value	Units	Species
CL	1.73	mL.min-1.kg-1	Macaca fascicularis
CL	0.47	mL.min-1.kg-1	Canis lupus familiaris
CL	1.7	mL.min-1.kg-1	Rattus norvegicus
Cmax	19334.75	nM	Macaca fascicularis
Cmax	13182.89	nM	Canis lupus familiaris
Cmax	15776.49	nM	Rattus norvegicus
F	100.0	%	Canis lupus familiaris
F	78.0	%	Rattus norvegicus
F	40.0	%	Macaca fascicularis
T1/2	1.873	hr	Rattus norvegicus
T1/2	4.817	hr	Canis lupus familiaris
T1/2	1.35	hr	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RNA-directed RNA polymerase	IC50	=	13.0	nM	7.89	Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay	16451063
RNA-directed RNA polymerase	EC50	=	152.0	nM	6.82	Inhibition of HCV RNA replication in Huh7 cells	16451063

PubMed	DOI	Target Context	# Activities
16451063	10.1021/jm050855s	Canis familiaris	5
16451063	10.1021/jm050855s	Rattus norvegicus	5
16451063	10.1021/jm050855s	Cynomolgus monkey	5
16451063	10.1021/jm050855s	RNA-directed RNA polymerase	3

Data from ChEMBL 36 via Core Engine