Compound Detail

CHEMBL400395

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CC(C)(C)Cn1c(CN2C(=O)C3(CCNCC3)c3cc(F)ccc32)cc2cnc(C#N)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL400395
Phase	Preclinical
Structure Type	MOL
InChI Key	RDHIHRXXXLHRIW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

3.66

ALogP

HBA

HBD

86.8

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL268	IC50	8.77	8.77	1.7	1
Cathepsin K CHEMBL3034	IC50	7.11	7.11	78.0	1
Cathepsin S CHEMBL2954	IC50	6.03	6.03	930.0	1

Parameter	Value	Units	Species
CL	131.67	mL.min-1.kg-1	Rattus norvegicus
F	36.0	%	Rattus norvegicus
T1/2	6.6	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	IC50	=	1.7	nM	8.77	Inhibition of cathepsin K by fluorescence assay	17911019
Cathepsin K	IC50	=	78.0	nM	7.11	Inhibition of rat recombinant cathepsin K expressed in Sf21 cells by fluorescenc...	18707091
Cathepsin S	IC50	=	930.0	nM	6.03	Inhibition of cathepsin S by fluorescence assay	17911019

PubMed	DOI	Target Context	# Activities
18707091	10.1021/jm800626a	Rattus norvegicus	5
18707091	10.1021/jm800626a	ADMET	2
17911019	10.1016/j.bmcl.2007.09.047	Cathepsin S	1
17911019	10.1016/j.bmcl.2007.09.047	Cathepsin K	1
17911019	10.1016/j.bmcl.2007.09.047	Unchecked	1
18707091	10.1021/jm800626a	Cathepsin K	1
18707091	10.1021/jm800626a	Serum	1

Data from ChEMBL 36 via Core Engine