Compound Detail

CHEMBL1651355

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CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)N(C)N(C)C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1651355
Phase	Preclinical
Structure Type	MOL
InChI Key	CLOALCKDNZPWBO-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.4

MW (Da)

2.01

ALogP

HBA

HBD

88.5

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL268	Ki	10.77	10.77	0.0	1
Procathepsin L CHEMBL3837	Ki	10.35	10.35	0.0	1
Cathepsin S CHEMBL2954	Ki	9.8	9.8	0.2	1
Cathepsin B CHEMBL4072	Ki	8.89	8.89	1.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	Ki	=	0.017	nM	10.77	Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric ...	21128614
Procathepsin L	Ki	=	0.045	nM	10.35	Inhibition of human recombinant cathepsin L after 30 mins by spectrophotometric ...	21128614
Cathepsin S	Ki	=	0.16	nM	9.8	Inhibition of human cathepsin S after 30 mins by spectrophotometric assay	21128614
Cathepsin B	Ki	=	1.3	nM	8.89	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