Compound Detail

CHEMBL249966

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CC(C)(C)Cn1c(CN2C(=O)CC3(CCNCC3)C2=O)cc2cnc(C#N)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL249966
Phase	Preclinical
Structure Type	MOL
InChI Key	GXGLUMCONRSMLM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.5

MW (Da)

1.98

ALogP

HBA

HBD

103.9

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL3034	IC50	7.52	7.52	30.0	1

Parameter	Value	Units	Species
CL	238.33	mL.min-1.kg-1	Rattus norvegicus
F	98.0	%	Rattus norvegicus
T1/2	4.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	IC50	=	30.0	nM	7.52	Inhibition of rat recombinant cathepsin K expressed in Sf21 cells by fluorescenc...	18707091

PubMed	DOI	Target Context	# Activities
18707091	10.1021/jm800626a	Cynomolgus monkey	7
18707091	10.1021/jm800626a	Rattus norvegicus	5
18707091	10.1021/jm800626a	ADMET	2
20218623	10.1021/jm9018756	Unchecked	2
-	10.6019/CHEMBL3301361	No relevant target	2
17911019	10.1016/j.bmcl.2007.09.047	Cathepsin K	1
17911019	10.1016/j.bmcl.2007.09.047	Unchecked	1
17911019	10.1016/j.bmcl.2007.09.047	Cathepsin S	1
18707091	10.1021/jm800626a	Cathepsin K	1
18707091	10.1021/jm800626a	Serum	1
20218623	10.1021/jm9018756	Cathepsin K	1

Data from ChEMBL 36 via Core Engine