Compound Detail

CHEMBL124159

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CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCOCC3)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL124159
Phase	Preclinical
Structure Type	MOL
InChI Key	UVEOJKYLXAKLAV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.5

MW (Da)

3.96

ALogP

HBA

HBD

65.4

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL268	IC50	6.2	6.2	638.0	1
Procathepsin L CHEMBL3837	IC50	5.8	5.8	1593.0	1
Cathepsin B CHEMBL4072	IC50	5.76	5.76	1744.0	1
Cathepsin S CHEMBL2954	IC50	5.03	5.03	9422.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	IC50	=	638.0	nM	6.2	In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg...	12904076
Procathepsin L	IC50	=	1593.0	nM	5.8	In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg...	12904076
Cathepsin B	IC50	=	1744.0	nM	5.76	In vitro inhibitory activity against human cathepsin B, using 2 uM of Z -Leu-Arg...	12904076
Cathepsin S	IC50	=	9422.0	nM	5.03	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

Data from ChEMBL 36 via Core Engine