Compound Detail

CHEMBL561802

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N#CCNC(=O)[C@H](Cc1cccc(-c2cn[nH]c2)c1)NC(=O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL561802
Phase	Preclinical
Structure Type	MOL
InChI Key	LHNTYJBNWWBALU-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

373.4

MW (Da)

2.06

ALogP

HBA

HBD

110.7

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin S CHEMBL2954	IC50	7.1	7.1	79.4	1
Procathepsin L CHEMBL3837	IC50	6.1	6.1	794.3	1
Cathepsin L2 CHEMBL3272	IC50	5.8	5.8	1584.9	1
Cathepsin B CHEMBL4072	IC50	5.1	5.1	7943.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin S	IC50	=	79.43	nM	7.1	Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleava...	19616430
Procathepsin L	IC50	=	794.33	nM	6.1	Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleava...	19616430
Cathepsin L2	IC50	=	1584.89	nM	5.8	Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleav...	19616430
Cathepsin B	IC50	=	7943.28	nM	5.1	Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic subs...	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