Compound Detail

CHEMBL381191

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CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL381191
Phase	Preclinical
Structure Type	MOL
InChI Key	SDZKELBCDXVVFO-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

342.4

MW (Da)

2.24

ALogP

HBA

HBD

107.0

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.9	6.9	125.0	1
Cathepsin S CHEMBL2954	Ki	6.62	6.62	240.0	1
Procathepsin L CHEMBL2113	Ki	6.46	6.46	350.0	1
Procathepsin L CHEMBL3837	Ki	6.37	6.37	430.0	1
Papain CHEMBL4779	Ki	5.12	5.12	7600.0	1
Cathepsin K CHEMBL268	Ki	4.54	4.54	29000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	125.0	nM	6.9	Inhibition of Trypanosoma brucei rhodesain using Cbz-Phe-Arg-AMC as substrate by...	27890381
Cathepsin S	Ki	=	240.0	nM	6.62	Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrat...	16302809
Procathepsin L	Ki	=	350.0	nM	6.46	Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate	16302809
Procathepsin L	Ki	=	430.0	nM	6.37	Inhibitory activity against human cathepsin L using Z-Phe-Arg-NHMec substrate	16302809
Papain	Ki	=	7600.0	nM	5.12	Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate	16302809
Cathepsin K	Ki	=	29000.0	nM	4.54	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
26985300	10.1021/acsmedchemlett.5b00474	Cathepsin B	1

Data from ChEMBL 36 via Core Engine