Compound Detail

CHEMBL560785

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Cc1ccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL560785
Phase	Preclinical
Structure Type	MOL
InChI Key	BKCDUCVFMKULOP-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.8

MW (Da)

2.63

ALogP

HBA

HBD

82.0

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Procathepsin L CHEMBL3837	IC50	6.6	6.6	251.2	1
Cathepsin S CHEMBL2954	IC50	6.2	6.2	631.0	1
Cathepsin L2 CHEMBL3272	IC50	6.0	6.0	1000.0	1
Cathepsin K CHEMBL268	IC50	5.9	5.9	1258.9	1
Cathepsin B CHEMBL4072	IC50	5.6	5.6	2511.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Procathepsin L	IC50	=	251.19	nM	6.6	Inhibition of cathepsin L	19515558
Cathepsin S	IC50	=	630.96	nM	6.2	Inhibition of cathepsin S	19515558
Cathepsin L2	IC50	=	1000.0	nM	6.0	Inhibition of cathepsin L2	19515558
Cathepsin K	IC50	=	1258.93	nM	5.9	Inhibition of cathepsin K	19515558
Cathepsin B	IC50	=	2511.89	nM	5.6	Inhibition of cathepsin B	19515558

PubMed	DOI	Target Context	# Activities
19515558	10.1016/j.bmcl.2009.05.071	Procathepsin L	1
19515558	10.1016/j.bmcl.2009.05.071	Cathepsin L2	1
19515558	10.1016/j.bmcl.2009.05.071	Cathepsin S	1
19515558	10.1016/j.bmcl.2009.05.071	Cathepsin K	1
19515558	10.1016/j.bmcl.2009.05.071	Cathepsin B	1

Data from ChEMBL 36 via Core Engine