Compound Detail

CHEMBL200167

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N#CCNC(=O)C1(NC(=O)c2ccc(Br)s2)CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL200167
Phase	Preclinical
Structure Type	MOL
InChI Key	MYQWFADAHVCPFY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.3

MW (Da)

2.58

ALogP

HBA

HBD

82.0

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL3349	Ki	7.8	7.8	16.0	1
Cathepsin S CHEMBL2954	Ki	5.85	5.85	1400.0	1
Cathepsin B CHEMBL4072	Ki	5.51	5.51	3100.0	1
Procathepsin L CHEMBL3837	Ki	5.23	5.23	5900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	Ki	=	16.0	nM	7.8	Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate	16302794
Cathepsin S	Ki	=	1400.0	nM	5.85	Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate	16302794
Cathepsin B	Ki	=	3100.0	nM	5.51	Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrat...	16302794
Procathepsin L	Ki	=	5900.0	nM	5.23	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