Compound Detail

CHEMBL380560

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CC(C)(C)OC(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)NCC#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL380560
Phase	Preclinical
Structure Type	MOL
InChI Key	XQLNGZGAQZEDSJ-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.5

MW (Da)

3.43

ALogP

HBA

HBD

91.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin S CHEMBL2954	Ki	6.57	6.57	270.0	1
Procathepsin L CHEMBL2113	Ki	6.37	6.37	430.0	1
Papain CHEMBL4779	Ki	5.92	5.92	1200.0	1
Cathepsin B CHEMBL4072	Ki	5.27	5.27	5350.0	1
Cathepsin K CHEMBL268	Ki	4.58	4.58	26000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin S	Ki	=	270.0	nM	6.57	Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrat...	16302809
Procathepsin L	Ki	=	430.0	nM	6.37	Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate	16302809
Papain	Ki	=	1200.0	nM	5.92	Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate	16302809
Cathepsin B	Ki	=	5350.0	nM	5.27	Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6...	26985300
Cathepsin K	Ki	=	26000.0	nM	4.58	Inhibitory activity against human cathepsin K using Z-Leu-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