Compound Detail

CHEMBL154862

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CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1cc[nH]n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL154862
Phase	Preclinical
Structure Type	MOL
InChI Key	HFIFVZJSVOBZSV-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.5

MW (Da)

2.88

ALogP

HBA

HBD

113.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL268	IC50	9.11	9.11	0.8	1
Cathepsin K CHEMBL3034	IC50	7.89	7.89	13.0	1

Parameter	Value	Units	Species
AUC	1100.0	ng.hr.mL-1	Rattus norvegicus
CL	68000.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	1009.66	nM	Rattus norvegicus
F	41.0	%	Rattus norvegicus
T1/2	11.67	hr	Rattus norvegicus
Tmax	0.25	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	IC50	=	0.77	nM	9.11	Concentration required to inhibit 50% of cysteine protease cathepsin K of human	14736240
Cathepsin K	IC50	=	13.0	nM	7.89	Inhibition of cysteine protease cathepsin K of rat	14736240

PubMed	DOI	Target Context	# Activities
14736240	10.1021/jm030373l	Rattus norvegicus	8
14736240	10.1021/jm030373l	Unchecked	4
14736240	10.1021/jm030373l	Cathepsin K	2
14736240	10.1021/jm030373l	Cathepsin (H and K)	1
14736240	10.1021/jm030373l	Canis familiaris	1
14736240	10.1021/jm030373l	No relevant target	1

Data from ChEMBL 36 via Core Engine