Compound Detail

CHEMBL4208902

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CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OC(CO)CN3S(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4208902
Phase	Preclinical
Structure Type	MOL
InChI Key	LEGFVEQZPWXYTI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.5

MW (Da)

2.82

ALogP

HBA

HBD

109.1

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RNA-directed RNA polymerase CHEMBL4296320	EC50	7.92	7.5825	12.0	4
Nonstructural protein 5A CHEMBL3307224	EC50	7.28	7.28	52.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RNA-directed RNA polymerase	EC50	=	12.0	nM	7.92	Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon ce...	29422387
RNA-directed RNA polymerase	EC50	=	20.0	nM	7.7	Inhibition of HCV genotype 3a NS5B polymerase infected in human HuH7 replicon ce...	29422387
RNA-directed RNA polymerase	EC50	=	32.0	nM	7.5	Inhibition of HCV genotype 4a NS5B polymerase infected in human HuH7 replicon ce...	29422387
Nonstructural protein 5A	EC50	=	52.0	nM	7.28	Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon ce...	29422387
RNA-directed RNA polymerase	EC50	=	62.0	nM	7.21	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

Data from ChEMBL 36 via Core Engine