Compound Detail

CHEMBL84691

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CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL84691
Phase	Preclinical
Structure Type	MOL
InChI Key	XZSGGBXVBKHOFH-MJGOQNOKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.6

MW (Da)

4.40

ALogP

HBA

HBD

84.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL268	IC50	8.6	7.6	2.5	3
Cathepsin K CHEMBL3034	IC50	7.7	7.7	20.0	1

Parameter	Value	Units	Species
CL	8.7	mL.min-1.kg-1	-
CL	8.7	mL.min-1.kg-1	Rattus norvegicus
F	3.1	%	Rattus norvegicus
F	3.0	%	Rattus norvegicus
T1/2	4.833	hr	Rattus norvegicus
T1/2	4.833	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	IC50	=	2.54	nM	8.6	Concentration required to inhibit 50% of cysteine protease cathepsin K of human	14736240
Cathepsin K	IC50	=	2.512	nM	8.6	Inhibition of human cathepsin K	19962796
Cathepsin K	IC50	=	20.0	nM	7.7	Inhibitory activity against rat cathepsin K	14741275
Cathepsin K	IC50	=	2500.0	nM	5.6	Inhibitory concentration against recombinant human cathepsin K	15109647

PubMed	DOI	Target Context	# Activities
14741275	10.1016/j.bmcl.2003.11.029	Rattus norvegicus	4
15109647	10.1016/j.bmcl.2004.02.085	ADMET	3
15109647	10.1016/j.bmcl.2004.02.085	Rattus norvegicus	2
14741275	10.1016/j.bmcl.2003.11.029	Cathepsin K	2
15109647	10.1016/j.bmcl.2004.02.085	Cathepsin K	1
15109647	10.1016/j.bmcl.2004.02.085	Canis familiaris	1
15109647	10.1016/j.bmcl.2004.02.085	No relevant target	1
14736240	10.1021/jm030373l	Cathepsin K	1
14741275	10.1016/j.bmcl.2003.11.029	Canis familiaris	1
19962796	10.1016/j.ejmech.2009.11.010	Cathepsin K	1

Data from ChEMBL 36 via Core Engine