Compound Detail

CHEMBL4453135

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2c-3ccc3c2ccc2nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c23)[nH]1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4453135
Phase	Preclinical
Structure Type	MOL
InChI Key	OXGZSKDYWAHWDH-BBACVFHCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

790.9

MW (Da)

6.75

ALogP

HBA

HBD

183.9

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 10.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nonstructural protein 5A CHEMBL3307224	EC50	10.92	9.7057	0.0	7

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nonstructural protein 5A	EC50	=	0.012	nM	10.92	Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chime...	31230974
Nonstructural protein 5A	EC50	=	0.016	nM	10.8	Inhibition of NS5A in HCV genotype 2a JFH1 (L31) infected in human HuH7 replicon...	31230974
Nonstructural protein 5A	EC50	=	0.017	nM	10.77	Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells...	31230974
Nonstructural protein 5A	EC50	=	0.041	nM	10.39	Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ...	31230974
Nonstructural protein 5A	EC50	=	0.13	nM	9.89	Inhibition of NS5A in HCV genotype 4a ED43 infected in human HuH7 transient chim...	31230974
Nonstructural protein 5A	EC50	=	20.9	nM	7.68	Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH...	31230974
Nonstructural protein 5A	EC50	=	32.3	nM	7.49	Inhibition of NS5A L31M mutant in patient derived HCV genotype 2a MD2b-1 infecte...	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	2

Data from ChEMBL 36 via Core Engine