Compound Detail

CHEMBL4229158

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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N(C)C(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4229158
Phase	Preclinical
Structure Type	MOL
InChI Key	IEIIRGRVQRCVNF-RNZHPLNXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

803.0

MW (Da)

4.78

ALogP

HBA

HBD

176.3

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.64

EC50 1 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231	IC50	8.64	8.1567	2.3	3
Hepatitis C virus CHEMBL379	EC50	7.0	7.0	100.0	1

Parameter	Value	Units	Species
AUC	32.0	ng.hr.mL-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus serine protease, NS3/NS4A	IC50	=	2.3	nM	8.64	Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A prot...	29650290
Hepatitis C virus serine protease, NS3/NS4A	IC50	=	8.7	nM	8.06	Inhibition of N-terminal poly-His tagged recombinant HCV genotype 2b NS3/4A prot...	29650290
Hepatitis C virus serine protease, NS3/NS4A	IC50	=	17.0	nM	7.77	Inhibition of N-terminal poly-His tagged recombinant HCV genotype 3a NS3/4A prot...	29650290
Hepatitis C virus	EC50	=	100.0	nM	7.0	Antiviral activity against HCV genotype 1b infected in human Huh7.5 replicon cel...	29650290

PubMed	DOI	Target Context	# Activities
29650290	10.1016/j.bmcl.2018.04.009	Hepatitis C virus serine protease, NS3/NS4A	3
29650290	10.1016/j.bmcl.2018.04.009	ADMET	2
29650290	10.1016/j.bmcl.2018.04.009	Hepatitis C virus	1

Data from ChEMBL 36 via Core Engine