Compound Detail

CHEMBL89008

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CCS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL89008
Phase	Preclinical
Structure Type	MOL
InChI Key	YQBJQKXVOBLSJT-VQTJNVASSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

1.44

ALogP

HBA

HBD

101.6

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.05

IC50 1 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calpain-2 catalytic subunit CHEMBL2382	Ki	8.05	8.05	9.0	1
Calpain-1 catalytic subunit CHEMBL3891	Ki	8.05	8.05	9.0	1
Cathepsin B CHEMBL4072	Ki	7.35	7.35	45.0	1
Calpain-1 catalytic subunit CHEMBL3891	IC50	6.4	6.4	400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calpain-1 catalytic subunit	Ki	=	9.0	nM	8.05	Inhibitory activity against recombinant human Calpain-I receptor	9667954
Calpain-2 catalytic subunit	Ki	=	9.0	nM	8.05	Inhibitory activity against Calpain-II receptor in porcine kidney	9667954
Cathepsin B	Ki	=	45.0	nM	7.35	Inhibitory activity against cathepsin B receptor in human liver	9667954
Calpain-1 catalytic subunit	IC50	=	400.0	nM	6.4	Inhibition of intracellular Calpain-I receptor using intact cell assay system	9667954

PubMed	DOI	Target Context	# Activities
9667954	10.1021/jm980035y	Calpain-1 catalytic subunit	2
9667954	10.1021/jm980035y	Calpain-2 catalytic subunit	1
9667954	10.1021/jm980035y	Cathepsin B	1
9667954	10.1021/jm980035y	Prothrombin	1
9667954	10.1021/jm980035y	Chymotrypsinogen A	1

Data from ChEMBL 36 via Core Engine