Compound Detail

CHEMBL382971

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL382971
Phase	Preclinical
Structure Type	MOL
InChI Key	JDHIDTYIXYVCAE-JSGCOSHPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

303.4

MW (Da)

1.97

ALogP

HBA

HBD

91.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL3349	Ki	5.82	5.82	1500.0	1
Cathepsin S CHEMBL2954	Ki	4.85	4.85	14000.0	1
Procathepsin L CHEMBL3837	Ki	4.6	4.6	25000.0	1
Cathepsin B CHEMBL4072	Ki	4.16	4.16	70000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	Ki	=	1500.0	nM	5.82	Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate	16302794
Cathepsin S	Ki	=	14000.0	nM	4.85	Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate	16302794
Procathepsin L	Ki	=	25000.0	nM	4.6	Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate	16302794
Cathepsin B	Ki	=	70000.0	nM	4.16	Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrat...	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