Compound Detail

CHEMBL4437973

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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)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4437973
Phase	Preclinical
Structure Type	MOL
InChI Key	KQRMNOWVIMROLH-JGGYCKORSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

871.0

MW (Da)

6.49

ALogP

HBA

HBD

202.3

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 10.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nonstructural protein 5A CHEMBL3307224	EC50	10.66	9.8217	0.0	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nonstructural protein 5A	EC50	=	0.022	nM	10.66	Inhibition of NS5A in HCV genotype 2a JFH1 (L31) infected in human HuH7 replicon...	31230974
Nonstructural protein 5A	EC50	=	0.057	nM	10.24	Inhibition of NS5A L31M mutant in patient derived HCV genotype 2a MD2b-1 infecte...	31230974
Nonstructural protein 5A	EC50	=	0.28	nM	9.55	Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH...	31230974
Nonstructural protein 5A	EC50	=	0.315	nM	9.5	Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells...	31230974
Nonstructural protein 5A	EC50	=	0.32	nM	9.49	Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells ...	31230974
Nonstructural protein 5A	EC50	=	0.32	nM	9.49	Inhibition of NS5A L31M mutant in HCV genotype 2a JFH1 infected in human HuH7 re...	31230974

PubMed	DOI	Target Context	# Activities
31230974	10.1016/j.bmcl.2019.04.027	Nonstructural protein 5A	6
31230974	10.1016/j.bmcl.2019.04.027	No relevant target	1

Data from ChEMBL 36 via Core Engine