Compound Detail

CHEMBL2153161

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CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccccc1)C(=O)N(C)N(C)C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2153161
Phase	Preclinical
Structure Type	MOL
InChI Key	UGAZRSHSXNNYTK-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.5

MW (Da)

0.64

ALogP

HBA

HBD

110.6

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin S CHEMBL2954	Ki	9.26	9.26	0.6	1
Cathepsin K CHEMBL268	Ki	9.18	9.18	0.7	1
Cathepsin B CHEMBL4072	Ki	8.24	8.24	5.8	1
Procathepsin L CHEMBL3837	Ki	7.82	7.82	15.0	1
Cathepsin F CHEMBL2517	Ki	7.68	7.68	21.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin S	Ki	=	0.55	nM	9.26	Inhibition of human cathepsin S using Z-Phe-Val-Arg-pNA as substrate after 80 mi...	22686657
Cathepsin K	Ki	=	0.66	nM	9.18	Inhibition of human cathepsin K using Z-Leu-Arg-AMC as substrate after 80 mins b...	22686657
Cathepsin B	Ki	=	5.8	nM	8.24	Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate after 80 mins b...	22686657
Procathepsin L	Ki	=	15.0	nM	7.82	Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate after 80 mins b...	22686657
Cathepsin F	Ki	=	21.0	nM	7.68	Inhibition of human recombinant cathepsin F using Z-Phe-Arg-AMC as substrate by ...	22686657

PubMed	DOI	Target Context	# Activities
22686657	10.1021/jm300734k	Procathepsin L	2
22686657	10.1021/jm300734k	Cathepsin S	2
22686657	10.1021/jm300734k	Cathepsin K	2
22686657	10.1021/jm300734k	Cathepsin B	2
22686657	10.1021/jm300734k	Cathepsin F	1

Data from ChEMBL 36 via Core Engine