Compound Detail

CHEMBL4442791

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COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4442791
Phase	Preclinical
Structure Type	MOL
InChI Key	PIQJYPZOKVMGBL-CUPIEXAXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

753.9

MW (Da)

6.36

ALogP

HBA

HBD

186.7

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 10.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nonstructural protein 5A CHEMBL3307224	EC50	10.3	9.86	0.1	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nonstructural protein 5A	EC50	=	0.05	nM	10.3	Inhibition of HCV genotype 1a replicon NS5A S2204I mutant infected in human Huh7...	27506559
Nonstructural protein 5A	EC50	=	0.073	nM	10.14	Inhibition of HCV genotype 1b replicons NS5A infected in human Huh7 cells by luc...	27506559
Nonstructural protein 5A	EC50	=	0.14	nM	9.85	Inhibition of HCV genotype 1a replicons NS5A infected in human Huh7 cells by luc...	27506559
Nonstructural protein 5A	EC50	=	0.146	nM	9.84	Inhibition of HCV genotype 3a replicon NS5A	27506559
Nonstructural protein 5A	EC50	=	0.67	nM	9.17	Inhibition of HCV genotype 3a replicons NS5A infected in human Huh7 cells by luc...	27506559

PubMed	DOI	Target Context	# Activities
27506559	10.1016/j.bmcl.2016.07.066	Nonstructural protein 5A	6

Data from ChEMBL 36 via Core Engine