Compound Detail

CHEMBL4214242

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CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](CS(C)(=O)=O)CN3S(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4214242
Phase	Preclinical
Structure Type	MOL
InChI Key	PCQOPPOYJPHFQB-BBRMVZONSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

524.6

MW (Da)

2.87

ALogP

HBA

HBD

123.0

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RNA-directed RNA polymerase CHEMBL4296320	EC50	8.52	8.105	3.0	4
Nonstructural protein 5A CHEMBL3307224	EC50	8.4	8.4	4.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RNA-directed RNA polymerase	EC50	=	3.0	nM	8.52	Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon ce...	29422387
Nonstructural protein 5A	EC50	=	4.0	nM	8.4	Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon ce...	29422387
RNA-directed RNA polymerase	EC50	=	7.0	nM	8.15	Inhibition of HCV genotype 4a NS5B polymerase infected in human HuH7 replicon ce...	29422387
RNA-directed RNA polymerase	EC50	=	10.0	nM	8.0	Inhibition of HCV genotype 3a NS5B polymerase infected in human HuH7 replicon ce...	29422387
RNA-directed RNA polymerase	EC50	=	18.0	nM	7.75	Inhibition of HCV genotype 2a NS5B polymerase infected in human HuH7 replicon ce...	29422387

PubMed	DOI	Target Context	# Activities
29422387	10.1016/j.bmcl.2018.01.029	RNA-directed RNA polymerase	4
29422387	10.1016/j.bmcl.2018.01.029	ADMET	2
29422387	10.1016/j.bmcl.2018.01.029	Nonstructural protein 5A	1
29422387	10.1016/j.bmcl.2018.01.029	Huh-7	1

Data from ChEMBL 36 via Core Engine