Compound Detail

CHEMBL440035

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CN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL440035
Phase	Preclinical
Structure Type	MOL
InChI Key	MLCJLRMXTIAXRI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.5

MW (Da)

1.51

ALogP

HBA

HBD

88.5

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL3349	Ki	8.82	8.82	1.5	1
Cathepsin B CHEMBL4072	Ki	5.57	5.57	2700.0	1
Procathepsin L CHEMBL3837	Ki	5.02	5.02	9600.0	1
Cathepsin S CHEMBL2954	Ki	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	Ki	=	1.5	nM	8.82	Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate	16302794
Cathepsin B	Ki	=	2700.0	nM	5.57	Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrat...	16302794
Procathepsin L	Ki	=	9600.0	nM	5.02	Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate	16302794
Cathepsin S	Ki	=	16000.0	nM	4.8	Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate	16302794

PubMed	DOI	Target Context	# Activities
16302794	10.1021/jm058198r	Cathepsin K	1
16302794	10.1021/jm058198r	Cathepsin B	1
16302794	10.1021/jm058198r	Procathepsin L	1
16302794	10.1021/jm058198r	Cathepsin S	1

Data from ChEMBL 36 via Core Engine