Compound Detail

CHEMBL2370476

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CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2370476
Phase	Preclinical
Structure Type	BOTH
InChI Key	JXDNUMOTWHZSCB-AQWUCYAWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

702.8

MW (Da)

-1.91

ALogP

HBA

HBD

277.7

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.4

Ki 1 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231	Ki	6.22	6.22	600.0	1
NS3 CHEMBL1293269	IC50	5.4	5.4	4000.0	1
Human rhinovirus A protease CHEMBL2857	IC50	5.4	5.4	4000.0	1
Unchecked CHEMBL612545	IC50	5.4	5.4	4000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatitis C virus serine protease, NS3/NS4A	Ki	=	600.0	nM	6.22	The apparent Ki value against NS3-4Apep protease	9873421
NS3	IC50	=	4000.0	nM	5.4	Inhibitory activity against NS3-4A pep protease	9873421
Human rhinovirus A protease	IC50	=	4000.0	nM	5.4	Inhibitory concentration against Protease	10669559
Unchecked	IC50	=	4000.0	nM	5.4	Inhibition of Hepatitis C virus NS3 protease	38179950

PubMed	DOI	Target Context	# Activities
9873421	10.1016/s0960-894x(98)00299-6	NS3	1
9873421	10.1016/s0960-894x(98)00299-6	Hepatitis C virus serine protease, NS3/NS4A	1
10669559	10.1021/jm990412m	Human rhinovirus A protease	1
38179950	10.1021/acs.jmedchem.3c01971	Unchecked	1

Data from ChEMBL 36 via Core Engine