Compound Detail

CHEMBL3919651

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(F)c([C@H]3CC[C@H](c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4F)N3c3ccc(C(C)(C)C)cc3)ccc2[nH]1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3919651
Phase	Preclinical
Structure Type	MOL
InChI Key	MTPAPOFTYZNKRO-KNRXDVDISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

924.1

MW (Da)

9.19

ALogP

HBA

HBD

177.9

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 9 meas. best 11.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	11.0	10.04	0.0	7

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	0.01	nM	11.0	Inhibition of Hepatitis C virus genotype 1b Con1 replicon NS5A transfected in hu...	27780635
NON-PROTEIN TARGET	EC50	=	0.02	nM	10.7	Inhibition of Hepatitis C virus genotype 3a replicon NS5A transfected in human H...	27780635
NON-PROTEIN TARGET	EC50	=	0.022	nM	10.66	Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A transfected in hum...	27780635
NON-PROTEIN TARGET	EC50	=	0.114	nM	9.94	Inhibition of Hepatitis C virus genotype 6a replicon NS5A transfected in human H...	27780635
NON-PROTEIN TARGET	EC50	=	0.211	nM	9.68	Inhibition of Hepatitis C virus genotype 1b Con1 replicon NS5A transfected in hu...	27780635
NON-PROTEIN TARGET	EC50	=	0.612	nM	9.21	Inhibition of Hepatitis C virus genotype 2a replicon NS5A transfected in human H...	27780635
NON-PROTEIN TARGET	EC50	=	0.823	nM	9.09	Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A transfected in hum...	27780635

PubMed	DOI	Target Context	# Activities
27780635	10.1016/j.bmcl.2016.10.030	NON-PROTEIN TARGET	9

Data from ChEMBL 36 via Core Engine