Compound Detail

CHEMBL200744

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N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(OC4CCNCC4)n3)cc2)CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL200744
Phase	Preclinical
Structure Type	MOL
InChI Key	RIWBIUXHGXVNEZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.6

MW (Da)

3.01

ALogP

HBA

HBD

116.1

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.24

IC50 1 meas. best 7.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL3349	Ki	9.24	9.24	0.6	1
Osteoclast CHEMBL612548	IC50	7.37	7.37	43.0	1
Cathepsin B CHEMBL4072	Ki	6.13	6.13	740.0	1
Procathepsin L CHEMBL3837	Ki	4.96	4.96	11000.0	1
Cathepsin S CHEMBL2954	Ki	4.17	4.17	68000.0	1

Parameter	Value	Units	Species
Cmax	1400.0	nM	Rattus norvegicus
MRT	1.233	hr	Rattus norvegicus
T1/2	2.533	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	Ki	=	0.57	nM	9.24	Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate	16302794
Osteoclast	IC50	=	43.0	nM	7.37	In vitro bone resorption in isolated rabbit osteoclasts	16302794
Cathepsin B	Ki	=	740.0	nM	6.13	Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrat...	16302794
Procathepsin L	Ki	=	11000.0	nM	4.96	Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate	16302794
Cathepsin S	Ki	=	68000.0	nM	4.17	Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate	16302794

PubMed	DOI	Target Context	# Activities
16302794	10.1021/jm058198r	Rattus norvegicus	3
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