Compound Detail

CHEMBL4576714

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COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4C[C@H](C)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4576714
Phase	Preclinical
Structure Type	MOL
InChI Key	QRKFUUOTBBROJV-SORRNWNHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

849.0

MW (Da)

6.87

ALogP

HBA

HBD

193.1

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 10.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nonstructural protein 5A CHEMBL3307224	EC50	10.85	10.37	0.0	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nonstructural protein 5A	EC50	=	0.014	nM	10.85	Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ...	31230974
Nonstructural protein 5A	EC50	=	0.019	nM	10.72	Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells...	31230974
Nonstructural protein 5A	EC50	=	0.022	nM	10.66	Inhibition of NS5A in HCV genotype 4a ED43 infected in human HuH7 transient chim...	31230974
Nonstructural protein 5A	EC50	=	0.058	nM	10.24	Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chime...	31230974
Nonstructural protein 5A	EC50	=	0.106	nM	9.97	Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH...	31230974
Nonstructural protein 5A	EC50	=	0.166	nM	9.78	Inhibition of NS5A in HCV genotype 2b MD2b-1 infected in human HuH7 replicon cel...	31230974

PubMed	DOI	Target Context	# Activities
31230974	10.1016/j.bmcl.2019.04.027	Nonstructural protein 5A	7
31230974	10.1016/j.bmcl.2019.04.027	ADMET	1

Data from ChEMBL 36 via Core Engine