Compound Detail

CHEMBL4579101

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4579101
Phase	Preclinical
Structure Type	MOL
InChI Key	VKILBEBHSVIXAW-BHBXGUOQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

837.0

MW (Da)

5.78

ALogP

HBA

HBD

202.3

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 10.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nonstructural protein 5A CHEMBL3307224	EC50	10.85	9.614	0.0	5

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 2a JFH1 (L31) infected in human HuH7 replicon...	31230974
Nonstructural protein 5A	EC50	=	0.172	nM	9.76	Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells...	31230974
Nonstructural protein 5A	EC50	=	0.185	nM	9.73	Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ...	31230974
Nonstructural protein 5A	EC50	=	1.33	nM	8.88	Inhibition of NS5A L31M mutant in HCV genotype 2a JFH1 infected in human HuH7 re...	31230974
Nonstructural protein 5A	EC50	=	1.43	nM	8.85	Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH...	31230974

PubMed	DOI	Target Context	# Activities
31230974	10.1016/j.bmcl.2019.04.027	Nonstructural protein 5A	5
31230974	10.1016/j.bmcl.2019.04.027	No relevant target	1

Data from ChEMBL 36 via Core Engine