Compound Detail

CHEMBL116894

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CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL116894
Phase	Preclinical
Structure Type	MOL
InChI Key	VZPAOLJPGFQEEK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.5

MW (Da)

2.32

ALogP

HBA

HBD

113.6

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.06

IC50 1 meas. best 4.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calpain-2 catalytic subunit CHEMBL2382	Ki	7.06	7.06	88.0	1
Calpain 1 CHEMBL2111357	Ki	6.68	6.68	210.0	1
Cathepsin B CHEMBL2323	Ki	5.48	5.48	3300.0	1
Rattus norvegicus CHEMBL376	IC50	4.4	4.4	40000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calpain-2 catalytic subunit	Ki	=	88.0	nM	7.06	Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0	8230139
Calpain 1	Ki	=	210.0	nM	6.68	Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0.	8230139
Cathepsin B	Ki	=	3300.0	nM	5.48	Inhibition of alpha-keto esters towards cathepsin B at pH 5.2	8230139
Rattus norvegicus	IC50	=	40000.0	nM	4.4	Inhibitory potency against rat platelet membrane permeability at pH 7.35	8230139

PubMed	DOI	Target Context	# Activities
8230139	10.1021/jm00074a031	Calpain 1	1
8230139	10.1021/jm00074a031	Calpain-2 catalytic subunit	1
8230139	10.1021/jm00074a031	Cathepsin B	1
8230139	10.1021/jm00074a031	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine