Compound Detail

CHEMBL3342183

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CC(C)(C)OC(=O)NN(C#N)CC(=O)N1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3342183
Phase	Preclinical
Structure Type	MOL
InChI Key	FTQLFUOHNOGLNP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.3

MW (Da)

0.07

ALogP

HBA

HBD

94.9

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin D CHEMBL2581	Ki	10.96	10.96	0.0	1
Cathepsin S CHEMBL2954	Ki	9.11	9.11	0.8	1
Cathepsin B CHEMBL4072	Ki	8.45	8.45	3.6	1
Procathepsin L CHEMBL3837	Ki	6.24	6.24	573.0	1

Parameter	Value	Units	Species
T1/2	0.1667	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin D	Ki	=	0.011	nM	10.96	Inhibition of human cathepsin K using Z-Leu-Arg-AMC fluorogenic substrate incuba...	25313316
Cathepsin S	Ki	=	0.777	nM	9.11	Inhibition of human cathepsin S using Z-Phe-Arg-AMC fluorogenic substrate fluoro...	25313316
Cathepsin B	Ki	=	3.56	nM	8.45	Inhibition of human cathepsin B using Z-Arg-Arg-pNA chromogenic substrate fluoro...	25313316
Procathepsin L	Ki	=	573.0	nM	6.24	Inhibition of human cathepsin L using Z-Phe-Arg-pNA chromogenic substrate fluoro...	25313316

PubMed	DOI	Target Context	# Activities
25313316	10.1021/ml500238q	Cathepsin S	3
25313316	10.1021/ml500238q	Cathepsin D	2
25313316	10.1021/ml500238q	Procathepsin L	1
25313316	10.1021/ml500238q	Cathepsin B	1

Data from ChEMBL 36 via Core Engine