Compound Detail

CHEMBL497422

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O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1CCC1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL497422
Phase	Preclinical
Structure Type	MOL
InChI Key	PRMRWJOEIUUCJZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.5

MW (Da)

3.84

ALogP

HBA

HBD

88.4

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.92

IC50 2 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus CHEMBL379	IC50	5.96	5.96	1100.0	2
Hepatitis C virus CHEMBL379	EC50	5.92	5.92	1200.0	2

Parameter	Value	Units	Species
F	79.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus	IC50	=	1100.0	nM	5.96	Inhibition of HCV 1b isolate BK NS5B Cdelta21 polymerase expressed in Escherichi...	19457662
Hepatitis C virus	IC50	=	1100.0	nM	5.96	Inhibition of HCV 1b NS5B polymerase	19447623
Hepatitis C virus	EC50	=	1200.0	nM	5.92	Antiviral activity against HCV genotype 1b infected in human HuH7 cells by repli...	19457662
Hepatitis C virus	EC50	=	1200.0	nM	5.92	Antiviral activity against HCV 1b replication in human 2209-23 cells assessed as...	19447623

PubMed	DOI	Target Context	# Activities
19447623	10.1016/j.bmcl.2009.04.119	Caco-2	3
19457662	10.1016/j.bmcl.2009.05.004	Hepatitis C virus	2
19447623	10.1016/j.bmcl.2009.04.119	Hepatitis C virus	2
19457662	10.1016/j.bmcl.2009.05.004	No relevant target	1
19457662	10.1016/j.bmcl.2009.05.004	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine