Compound Detail

CHEMBL2203885

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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N1CC[C@H](C1)OC/C=C/c1cc3c(cc(OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2203885
Phase	Preclinical
Structure Type	MOL
InChI Key	DOPFAJXYFJSQLF-OJCNQGKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

835.0

MW (Da)

3.44

ALogP

HBA

HBD

194.8

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.52

IC50 1 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231	Ki	9.52	9.52	0.3	1
Genome polyprotein CHEMBL4296298	Ki	8.62	7.745	2.4	2
Unchecked CHEMBL612545	Ki	8.44	8.44	3.6	1
Hepatitis C virus CHEMBL379	IC50	7.54	7.54	29.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus serine protease, NS3/NS4A	Ki	=	0.3	nM	9.52	Inhibition of HCV genotype 1b BK NS3/4A protease R155K mutant expressed in Esche...	23084906
Genome polyprotein	Ki	=	2.4	nM	8.62	Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Esche...	23084906
Unchecked	Ki	=	3.6	nM	8.44	Inhibition of HCV subtype 3a NS3/4A protease incubated for 30 mins by time-resol...	23084906
Hepatitis C virus	IC50	=	29.0	nM	7.54	Antiviral activity against HCV genotype 1b Con1 infected in human Huh7 cells ass...	23084906
Genome polyprotein	Ki	=	134.0	nM	6.87	Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Esche...	23084906

PubMed	DOI	Target Context	# Activities
23084906	10.1016/j.bmcl.2012.09.061	Genome polyprotein	2
23084906	10.1016/j.bmcl.2012.09.061	Unchecked	2
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