Compound Detail

CHEMBL114462

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CCCC[C@@H](C=O)NC(=O)O[C@@H](CC)Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL114462
Phase	Preclinical
Structure Type	MOL
InChI Key	QQPGHYGBHVMSNJ-HOTGVXAUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.4

MW (Da)

3.49

ALogP

HBA

HBD

55.4

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL268	IC50	9.89	9.89	0.1	2
Procathepsin L CHEMBL3837	IC50	7.82	7.82	15.0	1
Cathepsin B CHEMBL4072	IC50	7.14	7.14	72.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	IC50	=	0.13	nM	9.89	Inhibitory concentration against recombinant human cathepsin K determined in a f...	15177446
Cathepsin K	IC50	=	0.13	nM	9.89	Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC	15780613
Procathepsin L	IC50	=	15.0	nM	7.82	Inhibitory concentration against recombinant human cathepsin L was determined in...	15177446
Cathepsin B	IC50	=	72.0	nM	7.14	Inhibitory concentration against recombinant human cathepsin B was determined in...	15177446

PubMed	DOI	Target Context	# Activities
15177446	10.1016/j.bmcl.2004.04.084	Cathepsin K	1
15177446	10.1016/j.bmcl.2004.04.084	Cathepsin B	1
15177446	10.1016/j.bmcl.2004.04.084	Procathepsin L	1
15780613	10.1016/j.bmcl.2005.02.033	Cathepsin K	1

Data from ChEMBL 36 via Core Engine