Compound Detail

CHEMBL202580

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O=C1/C(=C/c2ccc(Cl)c(Cl)c2)SC(=S)N1NS(=O)(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL202580
Phase	Preclinical
Structure Type	MOL
InChI Key	JHOKDMLFGOIBRC-ZROIWOOFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.4

MW (Da)

4.09

ALogP

HBA

HBD

66.5

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RNA-directed RNA polymerase CHEMBL4296320	IC50	6.7	6.7	200.0	2
Unchecked CHEMBL612545	IC50	6.7	6.7	200.0	1

Parameter	Value	Units	Species
AUC	25500.0	ng.hr.mL-1	Rattus norvegicus
CL	0.125	mL.min-1.kg-1	Rattus norvegicus
Cmax	8397.51	nM	Rattus norvegicus
T1/2	9.2	hr	Rattus norvegicus
Tmax	3.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RNA-directed RNA polymerase	IC50	=	200.0	nM	6.7	Inhibitory activity against HCV delta 21 NS5b RNA polymerase	16451069
Unchecked	IC50	=	200.0	nM	6.7	Inhibition of His-tagged recombinant NS5B Cdelta 21 polymerase expressed in Esch...	20627595
RNA-directed RNA polymerase	IC50	=	200.0	nM	6.7	Inhibition of Hepatitis C virus NS5B polymerase	-

PubMed	DOI	Target Context	# Activities
16451069	10.1021/jm050859x	Rattus norvegicus	6
16451069	10.1021/jm050859x	Unchecked	2
16451069	10.1021/jm050859x	RNA-directed RNA polymerase	1
16451069	10.1021/jm050859x	ECV-304	1
16451069	10.1021/jm050859x	HFF	1
16451069	10.1021/jm050859x	Cathepsin B	1
16451069	10.1021/jm050859x	Tubulin	1
16451069	10.1021/jm050859x	Aldo-keto reductase family 1 member B1	1
20627595	10.1016/j.bmc.2010.05.030	Unchecked	1
-	10.1007/s00044-012-0057-3	RNA-directed RNA polymerase	1

Data from ChEMBL 36 via Core Engine