Compound Detail

CHEMBL88895

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CS(=O)(=O)N[C@H](Cc1cccs1)C(=O)N[C@H](C=O)Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88895
Phase	Preclinical
Structure Type	MOL
InChI Key	MRAGOGINUXYQRY-GOEBONIOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.5

MW (Da)

1.13

ALogP

HBA

HBD

92.3

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.96

IC50 1 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calpain-2 catalytic subunit CHEMBL2382	Ki	7.96	7.96	11.0	1
Calpain-1 catalytic subunit CHEMBL3891	Ki	7.96	7.96	11.0	1
Cathepsin B CHEMBL4072	Ki	7.64	7.64	23.0	1
Calpain-1 catalytic subunit CHEMBL3891	IC50	6.52	6.52	300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calpain-1 catalytic subunit	Ki	=	11.0	nM	7.96	Inhibitory activity against recombinant human Calpain-I receptor	9667954
Calpain-2 catalytic subunit	Ki	=	11.0	nM	7.96	Inhibitory activity against Calpain-II receptor in porcine kidney	9667954
Cathepsin B	Ki	=	23.0	nM	7.64	Inhibitory activity against cathepsin B receptor in human liver	9667954
Calpain-1 catalytic subunit	IC50	=	300.0	nM	6.52	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