Compound Detail

CHEMBL200954

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N#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL200954
Phase	Preclinical
Structure Type	MOL
InChI Key	VLRVNSBIFSUWHS-NRFANRHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.4

MW (Da)

3.32

ALogP

HBA

HBD

91.2

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Procathepsin L CHEMBL3837	Ki	7.27	7.27	54.0	1
Cathepsin S CHEMBL2954	Ki	6.75	6.75	180.0	1
Cathepsin B CHEMBL4072	Ki	5.52	5.52	3000.0	1
Cathepsin K CHEMBL3349	Ki	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Procathepsin L	Ki	=	54.0	nM	7.27	Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate	16302794
Cathepsin S	Ki	=	180.0	nM	6.75	Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate	16302794
Cathepsin B	Ki	=	3000.0	nM	5.52	Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrat...	16302794
Cathepsin K	Ki	=	30000.0	nM	4.52	Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate	16302794

PubMed	DOI	Target Context	# Activities
16302794	10.1021/jm058198r	Cathepsin K	1
16302794	10.1021/jm058198r	Cathepsin B	1
16302794	10.1021/jm058198r	Procathepsin L	1
16302794	10.1021/jm058198r	Cathepsin S	1

Data from ChEMBL 36 via Core Engine