Compound Detail

CHEMBL200577

Enter ChEMBL ID:

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

CC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)NCC#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL200577
Phase	Preclinical
Structure Type	MOL
InChI Key	YVHNCUDZYGRDIA-NSHDSACASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.4

MW (Da)

1.82

ALogP

HBA

HBD

91.2

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Papain CHEMBL4779	Ki	6.72	6.72	190.0	1
Cathepsin S CHEMBL2954	Ki	6.57	6.57	270.0	1
Cathepsin K CHEMBL268	Ki	5.92	5.92	1200.0	1
Procathepsin L CHEMBL2113	Ki	5.8	5.8	1600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Papain	Ki	=	190.0	nM	6.72	Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate	16302809
Cathepsin S	Ki	=	270.0	nM	6.57	Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrat...	16302809
Cathepsin K	Ki	=	1200.0	nM	5.92	Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate	16302809
Procathepsin L	Ki	=	1600.0	nM	5.8	Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate	16302809

PubMed	DOI	Target Context	# Activities
16302809	10.1021/jm050686b	Papain	1
16302809	10.1021/jm050686b	Procathepsin L	1
16302809	10.1021/jm050686b	Cathepsin S	1
16302809	10.1021/jm050686b	Cathepsin K	1
26985300	10.1021/acsmedchemlett.5b00474	Cathepsin B	1

Data from ChEMBL 36 via Core Engine