Compound Detail

CHEMBL564626

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N#CCNC(=O)[C@H](Cc1cccc(-c2nnco2)c1)NC(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL564626
Phase	Preclinical
Structure Type	MOL
InChI Key	ZRKTXOUQLJMAQT-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.4

MW (Da)

1.72

ALogP

HBA

HBD

120.9

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin S CHEMBL2954	IC50	7.7	7.7	19.9	1
Cathepsin L2 CHEMBL3272	IC50	6.8	6.8	158.5	1
Procathepsin L CHEMBL3837	IC50	6.3	6.3	501.2	1
Cathepsin K CHEMBL268	IC50	5.9	5.9	1258.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin S	IC50	=	19.95	nM	7.7	Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleava...	19616430
Cathepsin L2	IC50	=	158.49	nM	6.8	Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleav...	19616430
Procathepsin L	IC50	=	501.19	nM	6.3	Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleava...	19616430
Cathepsin K	IC50	=	1258.93	nM	5.9	Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleava...	19616430

PubMed	DOI	Target Context	# Activities
19616430	10.1016/j.bmcl.2009.06.090	Procathepsin L	1
19616430	10.1016/j.bmcl.2009.06.090	Cathepsin L2	1
19616430	10.1016/j.bmcl.2009.06.090	Cathepsin B	1
19616430	10.1016/j.bmcl.2009.06.090	Cathepsin K	1
19616430	10.1016/j.bmcl.2009.06.090	Cathepsin S	1

Data from ChEMBL 36 via Core Engine