Compound Detail

CHEMBL1651354

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CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1651354
Phase	Preclinical
Structure Type	MOL
InChI Key	JESRGSWARNNMLP-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

331.4

MW (Da)

1.69

ALogP

HBA

HBD

88.5

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL268	Ki	10.96	10.96	0.0	1
Cathepsin S CHEMBL2954	Ki	9.7	9.7	0.2	1
Procathepsin L CHEMBL3837	Ki	9.41	9.41	0.4	1
Cathepsin B CHEMBL4072	Ki	9.19	9.19	0.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	Ki	=	0.011	nM	10.96	Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric ...	21128614
Cathepsin S	Ki	=	0.2	nM	9.7	Inhibition of human cathepsin S after 30 mins by spectrophotometric assay	21128614
Procathepsin L	Ki	=	0.39	nM	9.41	Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric ...	21128614
Cathepsin B	Ki	=	0.65	nM	9.19	Inhibition of human recombinant cathepsin B after 30 mins by spectrophotometric ...	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