Compound Detail

CHEMBL1651353

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CN(C#N)N(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1651353
Phase	Preclinical
Structure Type	MOL
InChI Key	XWMOCHXKDCBQPV-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.4

MW (Da)

2.02

ALogP

HBA

HBD

105.9

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL268	Ki	9.8	9.8	0.2	1
Procathepsin L CHEMBL3837	Ki	9.44	9.44	0.4	1
Cathepsin B CHEMBL4072	Ki	9.42	9.42	0.4	1
Cathepsin S CHEMBL2954	Ki	9.07	9.07	0.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	Ki	=	0.16	nM	9.8	Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric ...	21128614
Procathepsin L	Ki	=	0.36	nM	9.44	Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric ...	21128614
Cathepsin B	Ki	=	0.38	nM	9.42	Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric ...	21128614
Cathepsin S	Ki	=	0.86	nM	9.07	Inhibition of human cathepsin S after 30 mins by spectrophotometric assay	21128614

PubMed	DOI	Target Context	# Activities
21128614	10.1021/jm101272p	Procathepsin L	1
21128614	10.1021/jm101272p	Cathepsin S	1
21128614	10.1021/jm101272p	Cathepsin K	1
21128614	10.1021/jm101272p	Cathepsin B	1

Data from ChEMBL 36 via Core Engine