Compound Detail

CHEMBL199014

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N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(-c4ccno4)cc3)cc2)CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL199014
Phase	Preclinical
Structure Type	MOL
InChI Key	IEMWVIHJZPIGLR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.5

MW (Da)

4.08

ALogP

HBA

HBD

108.0

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.27

IC50 1 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL3349	Ki	8.27	8.27	5.4	1
Osteoclast CHEMBL612548	IC50	7.43	7.43	37.0	1
Procathepsin L CHEMBL3837	Ki	6.38	6.38	420.0	1
Cathepsin B CHEMBL4072	Ki	5.75	5.75	1800.0	1
Cathepsin S CHEMBL2954	Ki	5.6	5.6	2500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	Ki	=	5.4	nM	8.27	Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate	16302794
Osteoclast	IC50	=	37.0	nM	7.43	In vitro bone resorption in isolated rabbit osteoclasts	16302794
Procathepsin L	Ki	=	420.0	nM	6.38	Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate	16302794
Cathepsin B	Ki	=	1800.0	nM	5.75	Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrat...	16302794
Cathepsin S	Ki	=	2500.0	nM	5.6	Inhibitory constant against human cathepsin S using Z-Val-Val-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
16302794	10.1021/jm058198r	Osteoclast	1

Data from ChEMBL 36 via Core Engine