Compound Detail

CHEMBL334074

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CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C34CCN(CC3)CC4)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL334074
Phase	Preclinical
Structure Type	MOL
InChI Key	XPAAQZAJSPETQO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.6

MW (Da)

4.86

ALogP

HBA

HBD

56.1

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL268	IC50	7.43	7.43	37.0	1
Bos taurus CHEMBL613489	IC50	6.7	6.7	198.0	1
Cathepsin S CHEMBL2954	IC50	5.7	5.7	1991.0	1
Procathepsin L CHEMBL3837	IC50	5.65	5.65	2235.0	1
Cathepsin B CHEMBL4072	IC50	5.65	5.65	2227.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	IC50	=	37.0	nM	7.43	In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg...	12904076
Bos taurus	IC50	=	198.0	nM	6.7	In vitro Bone resorption; measuring degradation of bovine bone by isolated osteo...	12904076
Cathepsin S	IC50	=	1991.0	nM	5.7	In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg...	12904076
Procathepsin L	IC50	=	2235.0	nM	5.65	In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg...	12904076
Cathepsin B	IC50	=	2227.0	nM	5.65	In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg...	12904076

PubMed	DOI	Target Context	# Activities
12904076	10.1021/jm0301078	Cathepsin K	1
12904076	10.1021/jm0301078	Procathepsin L	1
12904076	10.1021/jm0301078	Cathepsin S	1
12904076	10.1021/jm0301078	Cathepsin B	1
12904076	10.1021/jm0301078	Bos taurus	1

Data from ChEMBL 36 via Core Engine