Compound Detail

CHEMBL203663

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CCCC[C@@H](/C=N/NC(=O)N1CCOCC1)NC(=O)O[C@H](Cc1ccccc1)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL203663
Phase	Preclinical
Structure Type	MOL
InChI Key	ZQXYZTRTLGOBEJ-VGTLJJBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.6

MW (Da)

3.57

ALogP

HBA

HBD

92.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL268	IC50	9.48	9.48	0.3	1
Procathepsin L CHEMBL3837	IC50	7.92	7.92	12.0	1
Cathepsin B CHEMBL4072	IC50	7.75	7.75	18.0	1
Pro-cathepsin H CHEMBL2225	IC50	6.72	6.72	190.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	IC50	=	0.33	nM	9.48	Inhibition of recombinant human cathepsin K in a fluorescence assay	16290936
Procathepsin L	IC50	=	12.0	nM	7.92	Inhibition of recombinant human cathepsin L in a fluorescence assay	16290936
Cathepsin B	IC50	=	18.0	nM	7.75	Inhibition of recombinant human cathepsin B in a fluorescence assay	16290936
Pro-cathepsin H	IC50	=	190.0	nM	6.72	Inhibition of recombinant human cathepsin H in a fluorescence assay	16290936

PubMed	DOI	Target Context	# Activities
16290936	10.1016/j.bmcl.2005.10.108	Cathepsin K	1
16290936	10.1016/j.bmcl.2005.10.108	Cathepsin B	1
16290936	10.1016/j.bmcl.2005.10.108	Pro-cathepsin H	1
16290936	10.1016/j.bmcl.2005.10.108	Procathepsin L	1

Data from ChEMBL 36 via Core Engine