Compound Detail

CHEMBL3979298

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(C)c(-c3ccc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4C)cc3)ccc2[nH]1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3979298
Phase	Preclinical
Structure Type	MOL
InChI Key	DSHZDQJPLLHNTN-ZYADHFCISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

791.0

MW (Da)

7.48

ALogP

HBA

HBD

174.6

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
NON-PROTEIN TARGET CHEMBL3879801	EC50	10.85	9.6129	0.0	7

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	0.014	nM	10.85	Inhibition of Hepatitis C virus genotype 1b Con1 replicon NS5A transfected in hu...	27780635
NON-PROTEIN TARGET	EC50	=	0.014	nM	10.85	Inhibition of Hepatitis C virus genotype 4a replicon NS5A transfected in human H...	27780635
NON-PROTEIN TARGET	EC50	=	0.038	nM	10.42	Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A transfected in hum...	27780635
NON-PROTEIN TARGET	EC50	=	0.104	nM	9.98	Inhibition of Hepatitis C virus genotype 3a replicon NS5A transfected in human H...	27780635
NON-PROTEIN TARGET	EC50	=	0.32	nM	9.49	Inhibition of Hepatitis C virus genotype 2b replicon NS5A transfected in human H...	27780635
NON-PROTEIN TARGET	EC50	=	7.05	nM	8.15	Inhibition of Hepatitis C virus genotype 6a replicon NS5A transfected in human H...	27780635
NON-PROTEIN TARGET	EC50	=	28.0	nM	7.55	Inhibition of Hepatitis C virus genotype 2a replicon NS5A transfected in human H...	27780635

PubMed	DOI	Target Context	# Activities
27780635	10.1016/j.bmcl.2016.10.030	NON-PROTEIN TARGET	7

Data from ChEMBL 36 via Core Engine