Compound Detail

CHEMBL123199

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CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL123199
Phase	Preclinical
Structure Type	MOL
InChI Key	VQYXNZIEKJIVRK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.6

MW (Da)

5.04

ALogP

HBA

HBD

59.4

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL268	IC50	7.7	7.7	20.0	1
Bos taurus CHEMBL613489	IC50	6.47	6.47	340.0	1
Cathepsin B CHEMBL4072	IC50	6.42	6.42	379.0	1
Procathepsin L CHEMBL3837	IC50	5.78	5.78	1667.0	1
Cathepsin S CHEMBL2954	IC50	5.08	5.08	8340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	IC50	=	20.0	nM	7.7	In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg...	12904076
Bos taurus	IC50	=	340.0	nM	6.47	In vitro Bone resorption; measuring degradation of bovine bone by isolated osteo...	12904076
Cathepsin B	IC50	=	379.0	nM	6.42	In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg...	12904076
Procathepsin L	IC50	=	1667.0	nM	5.78	In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg...	12904076
Cathepsin S	IC50	=	8340.0	nM	5.08	In vitro inhibitory activity against human cathepsin S, 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