Compound Detail

CHEMBL383781

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](Cc1csc2ccccc12)C(=O)NCC#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL383781
Phase	Preclinical
Structure Type	MOL
InChI Key	NUTWPMXNWZRDOX-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

359.4

MW (Da)

2.98

ALogP

HBA

HBD

91.2

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.05	7.05	90.0	1
Procathepsin L CHEMBL3837	Ki	6.54	6.54	290.0	1
Cathepsin S CHEMBL2954	Ki	6.52	6.52	300.0	1
Procathepsin L CHEMBL2113	Ki	6.5	6.5	320.0	1
Papain CHEMBL4779	Ki	5.13	5.13	7400.0	1
Cathepsin K CHEMBL268	Ki	4.47	4.47	34000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	90.0	nM	7.05	Inhibition of Trypanosoma brucei rhodesain using Cbz-Phe-Arg-AMC as substrate by...	27890381
Procathepsin L	Ki	=	290.0	nM	6.54	Inhibitory activity against human cathepsin L using Z-Phe-Arg-NHMec substrate	16302809
Cathepsin S	Ki	=	300.0	nM	6.52	Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrat...	16302809
Procathepsin L	Ki	=	320.0	nM	6.5	Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate	16302809
Papain	Ki	=	7400.0	nM	5.13	Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate	16302809
Cathepsin K	Ki	=	34000.0	nM	4.47	Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate	16302809

PubMed	DOI	Target Context	# Activities
16302809	10.1021/jm050686b	Procathepsin L	2
27890381	10.1016/j.bmcl.2016.11.036	Unchecked	2
16302809	10.1021/jm050686b	Papain	1
16302809	10.1021/jm050686b	Cathepsin S	1
16302809	10.1021/jm050686b	Cathepsin K	1

Data from ChEMBL 36 via Core Engine