Compound Detail

CHEMBL1672597

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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCOCC1)NC(=O)OCCCCCc1ccc3ccnc(c3c1)O2)C(=O)NS(=O)(=O)C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1672597
Phase	Preclinical
Structure Type	MOL
InChI Key	OOWJVNYWEDSJAI-OYQICFEYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

723.9

MW (Da)

2.50

ALogP

HBA

HBD

182.3

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.82

Ki 1 meas. best 10.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	10.15	10.15	0.1	1
Hepatitis C virus CHEMBL379	IC50	7.82	7.645	15.0	2

Parameter	Value	Units	Species
AUC	579.08	ng.hr.mL-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.07	nM	10.15	Inhibition of HCV NS3/4A protease expressed Escherichia coli after 1 hr by time-...	24900304
Hepatitis C virus	IC50	=	15.0	nM	7.82	Antiviral activity against HCV1b con1 infected in human HuH7 cells assessed as i...	24900304
Hepatitis C virus	IC50	=	34.0	nM	7.47	Antiviral activity against HCV1b con1 infected in human HuH7 cells assessed as i...	24900304

PubMed	DOI	Target Context	# Activities
24900304	10.1021/ml1002426	Hepatitis C virus	2
24900304	10.1021/ml1002426	Unchecked	1
24900304	10.1021/ml1002426	Liver	1
24900304	10.1021/ml1002426	Plasma	1

Data from ChEMBL 36 via Core Engine