Compound Detail

CHEMBL2203877

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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@@]1(C)C/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2203877
Phase	Preclinical
Structure Type	MOL
InChI Key	OWSMICPTINRUKP-GIUGWCGRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

834.0

MW (Da)

4.92

ALogP

HBA

HBD

191.6

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.05

IC50 1 meas. best 7.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231	Ki	9.05	9.05	0.9	1
Unchecked CHEMBL612545	Ki	8.39	8.39	4.1	1
Hepatitis C virus CHEMBL379	IC50	7.42	7.42	38.0	1
Genome polyprotein CHEMBL4296298	Ki	7.31	7.31	49.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus serine protease, NS3/NS4A	Ki	=	0.9	nM	9.05	Inhibition of HCV genotype 1b BK NS3/4A protease R155K mutant expressed in Esche...	23084906
Unchecked	Ki	=	4.1	nM	8.39	Inhibition of HCV subtype 3a NS3/4A protease incubated for 30 mins by time-resol...	23084906
Hepatitis C virus	IC50	=	38.0	nM	7.42	Antiviral activity against HCV genotype 1b Con1 infected in human Huh7 cells ass...	23084906
Genome polyprotein	Ki	=	49.0	nM	7.31	Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Esche...	23084906

PubMed	DOI	Target Context	# Activities
23084906	10.1016/j.bmcl.2012.09.061	Unchecked	2
23084906	10.1016/j.bmcl.2012.09.061	Genome polyprotein	1
23084906	10.1016/j.bmcl.2012.09.061	Hepatitis C virus serine protease, NS3/NS4A	1
23084906	10.1016/j.bmcl.2012.09.061	Hepatitis C virus	1

Data from ChEMBL 36 via Core Engine