Compound Detail

CHEMBL200289

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N#CCNC(=O)C1(NC(=O)c2cccc(-c3ccccc3)c2)CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL200289
Phase	Preclinical
Structure Type	MOL
InChI Key	DBZCTQQEPKPNTO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.4

MW (Da)

3.43

ALogP

HBA

HBD

82.0

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL3349	Ki	6.68	6.68	210.0	1
Cathepsin S CHEMBL2954	Ki	5.72	5.72	1900.0	1
Cathepsin B CHEMBL4072	Ki	5.08	5.08	8300.0	1
Procathepsin L CHEMBL3837	Ki	4.66	4.66	22000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	Ki	=	210.0	nM	6.68	Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate	16302794
Cathepsin S	Ki	=	1900.0	nM	5.72	Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate	16302794
Cathepsin B	Ki	=	8300.0	nM	5.08	Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrat...	16302794
Procathepsin L	Ki	=	22000.0	nM	4.66	Inhibitory constant against human cathepsin L 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