Compound Detail

CHEMBL200057

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CC(C)(C)OC(=O)N[C@@H](Cc1ccsc1)C(=O)NCC#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL200057
Phase	Preclinical
Structure Type	MOL
InChI Key	OPMUWEXQIWQBHO-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 5 meas. best 6.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.41	6.41	387.0	1
Papain CHEMBL4779	Ki	6.24	6.24	570.0	1
Cathepsin S CHEMBL2954	Ki	6.12	6.12	760.0	1
Cathepsin K CHEMBL268	Ki	5.68	5.68	2100.0	1
Procathepsin L CHEMBL2113	Ki	5.35	5.35	4500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	387.0	nM	6.41	Inhibition of Trypanosoma brucei rhodesain using Cbz-Phe-Arg-AMC as substrate by...	27890381
Papain	Ki	=	570.0	nM	6.24	Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate	16302809
Cathepsin S	Ki	=	760.0	nM	6.12	Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrat...	16302809
Cathepsin K	Ki	=	2100.0	nM	5.68	Inhibitory activity against human cathepsin K using Z-Leu-Arg-NHMec substrate	16302809
Procathepsin L	Ki	=	4500.0	nM	5.35	Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate	16302809

PubMed	DOI	Target Context	# Activities
27890381	10.1016/j.bmcl.2016.11.036	Unchecked	2
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

Data from ChEMBL 36 via Core Engine