Compound Detail

CHEMBL62717

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CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL62717
Phase	Preclinical
Structure Type	BOTH
InChI Key	VGFHUYLCQHZNFZ-DYKIIFRCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

796.8

MW (Da)

-3.25

ALogP

HBA

HBD

361.1

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 6.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NS3 CHEMBL1293269	Ki	6.44	6.32	360.0	3
Human rhinovirus A protease CHEMBL2857	Ki	6.22	6.22	600.0	1
Unchecked CHEMBL612545	Ki	6.22	6.22	600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NS3	Ki	=	360.0	nM	6.44	Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length)	11206459
NS3	Ki	=	500.0	nM	6.3	Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domai...	11206459
Human rhinovirus A protease	Ki	=	600.0	nM	6.22	Binding affinity against Protease	10669559
NS3	Ki	=	600.0	nM	6.22	Inhibitory constant against hepatitis C virus NS3 protease	15633995
Unchecked	Ki	=	600.0	nM	6.22	Binding affinity to Hepatitis C virus NS3 assessed as inhibition constant	27501244

PubMed	DOI	Target Context	# Activities
11206459	10.1016/s0960-894x(00)00625-9	NS3	2
10669559	10.1021/jm990412m	Human rhinovirus A protease	1
15633995	10.1021/jm0400101	NS3	1
27501244	10.1021/acs.jmedchem.6b00915	Unchecked	1

Data from ChEMBL 36 via Core Engine