Compound Detail

CHEMBL171403

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CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL171403
Phase	Preclinical
Structure Type	MOL
InChI Key	HPNUEYFXCPXUBU-XDFJSJKPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

556.8

MW (Da)

6.16

ALogP

HBA

HBD

82.7

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.0

IC50 2 meas. best 6.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Procathepsin L CHEMBL3837	Ki	9.0	9.0	1.0	1
Cathepsin K CHEMBL268	Ki	8.4	8.4	4.0	1
Cathepsin B CHEMBL4072	Ki	8.15	8.15	7.0	1
Mus musculus CHEMBL375	IC50	6.48	6.48	330.0	1
Homo sapiens CHEMBL372	IC50	6.25	6.25	560.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Procathepsin L	Ki	=	1.0	nM	9.0	Inhibitory activity against recombinant human cathepsin L	14684304
Cathepsin K	Ki	=	4.0	nM	8.4	Inhibitory activity against recombinant human cathepsin K	14684304
Cathepsin B	Ki	=	7.0	nM	8.15	Inhibitory activity against recombinant human cathepsin B	14684304
Mus musculus	IC50	=	330.0	nM	6.48	Inhibitory activity against bone resorption in mouse	14684304
Homo sapiens	IC50	=	560.0	nM	6.25	Inhibitory activity against bone resorption in human	14684304

PubMed	DOI	Target Context	# Activities
14684304	10.1016/j.bmcl.2003.10.009	Cathepsin K	1
14684304	10.1016/j.bmcl.2003.10.009	Procathepsin L	1
14684304	10.1016/j.bmcl.2003.10.009	Cathepsin B	1
14684304	10.1016/j.bmcl.2003.10.009	Mus musculus	1
14684304	10.1016/j.bmcl.2003.10.009	Homo sapiens	1

Data from ChEMBL 36 via Core Engine