Compound Detail

CHEMBL197181

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CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL197181
Phase	Preclinical
Structure Type	MOL
InChI Key	ITHLBMBCVIAAIX-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

245.3

MW (Da)

0.37

ALogP

HBA

HBD

82.0

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Papain CHEMBL4779	Ki	6.42	6.42	380.0	1
Cathepsin S CHEMBL2954	Ki	5.85	5.85	1400.0	1
Procathepsin L CHEMBL2113	Ki	5.24	5.24	5800.0	1
Cathepsin K CHEMBL268	Ki	5.12	5.12	7500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Papain	Ki	=	380.0	nM	6.42	Inhibitory activity against papain using Z-Phe-Arg-NHNp substrate	16302809
Cathepsin S	Ki	=	1400.0	nM	5.85	Inhibitory activity against human cathepsin S using Z-Val-Val-Arg-NHMec substrat...	16302809
Procathepsin L	Ki	=	5800.0	nM	5.24	Inhibitory activity against bovine cathepsin L using Z-Phe-Arg-NHMec substrate	16302809
Cathepsin K	Ki	=	7500.0	nM	5.12	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