Compound Detail

CHEMBL265531

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CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL265531
Phase	Preclinical
Structure Type	BOTH
InChI Key	BJZUJRBREKDMAU-RHWOVPMSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

804.9

MW (Da)

0.15

ALogP

HBA

HBD

286.9

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.16

Ki 1 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	5.72	5.72	1900.0	1
NS3 CHEMBL1293269	IC50	5.16	5.16	7000.0	2
Unchecked CHEMBL612545	IC50	5.16	5.16	7000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1900.0	nM	5.72	Inhibition of HCV genotype 1b NS3/NS4A protease using DDIVPCSMSYTW as substrate ...	24144444
NS3	IC50	=	7000.0	nM	5.16	Inhibitory concentration against Hepatitis C virus serine protease	15239657
NS3	IC50	=	7000.0	nM	5.16	Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (N...	11055335
Unchecked	IC50	=	7000.0	nM	5.16	Inhibition of HCV NS3 protease	21381769

PubMed	DOI	Target Context	# Activities
15239657	10.1021/jm049864b	NS3	1
11055335	10.1016/s0960-894x(00)00465-0	NS3	1
21381769	10.1021/jm1012374	Unchecked	1
24144444	10.1021/jm401338c	Unchecked	1

Data from ChEMBL 36 via Core Engine