Compound Detail

CHEMBL2203895

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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)N1CC(C1)OCCC/C=C/c1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2203895
Phase	Preclinical
Structure Type	MOL
InChI Key	YBOIHIZQJVYWPZ-OXDVNAOLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

790.9

MW (Da)

3.04

ALogP

HBA

HBD

185.6

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231	Ki	9.3	9.3	0.5	1
Genome polyprotein CHEMBL4296298	Ki	7.55	7.55	28.0	1
Unchecked CHEMBL612545	Ki	7.42	7.42	38.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus serine protease, NS3/NS4A	Ki	=	0.5	nM	9.3	Inhibition of HCV genotype 1b BK NS3/4A protease R155K mutant expressed in Esche...	23084906
Genome polyprotein	Ki	=	28.0	nM	7.55	Inhibition of HCV genotype 1b BK NS3/4A protease A156T mutant expressed in Esche...	23084906
Unchecked	Ki	=	38.0	nM	7.42	Inhibition of HCV subtype 3a NS3/4A protease incubated for 30 mins by time-resol...	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

Data from ChEMBL 36 via Core Engine