Compound Detail

CHEMBL371499

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CC(C)(C)OC(=O)N[C@@H](Cc1cccc(Br)c1)C(=O)NCC#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL371499
Phase	Preclinical
Structure Type	MOL
InChI Key	YAOVCTOYZLWTGL-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.3

MW (Da)

2.52

ALogP

HBA

HBD

91.2

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.56	7.56	27.6	1
Procathepsin L CHEMBL2113	Ki	6.57	6.57	270.0	1
Papain CHEMBL4779	Ki	6.48	6.48	330.0	1
Cathepsin S CHEMBL2954	Ki	6.47	6.47	340.0	1
Cathepsin B CHEMBL4072	Ki	5.29	5.29	5170.0	1
Cathepsin K CHEMBL268	Ki	5.19	5.19	6500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	27.6	nM	7.56	Inhibition of Trypanosoma brucei rhodesain using Cbz-Phe-Arg-AMC as substrate by...	27890381
Procathepsin L	Ki	=	270.0	nM	6.57	Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate	16302809
Papain	Ki	=	330.0	nM	6.48	Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate	16302809
Cathepsin S	Ki	=	340.0	nM	6.47	Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrat...	16302809
Cathepsin B	Ki	=	5170.0	nM	5.29	Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6...	26985300
Cathepsin K	Ki	=	6500.0	nM	5.19	Inhibitory activity against human cathepsin K using Z-Leu-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
26985300	10.1021/acsmedchemlett.5b00474	Cathepsin B	1

Data from ChEMBL 36 via Core Engine