Compound Detail

CHEMBL2207569

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N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCCCC3)nn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2207569
Phase	Preclinical
Structure Type	MOL
InChI Key	INALDMSSMJKKKP-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.5

MW (Da)

3.40

ALogP

HBA

HBD

83.6

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin S CHEMBL2954	IC50	8.64	8.205	2.3	2
Procathepsin L CHEMBL3837	IC50	6.3	6.3	500.0	1

Parameter	Value	Units	Species
CL	48.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	200.0	nM	Rattus norvegicus
F	11.0	%	Rattus norvegicus
T1/2	0.3167	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin S	IC50	=	2.3	nM	8.64	Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for ...	23084902
Cathepsin S	IC50	=	17.0	nM	7.77	Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells a...	23084902
Procathepsin L	IC50	=	500.0	nM	6.3	Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for ...	23084902

PubMed	DOI	Target Context	# Activities
23084902	10.1016/j.bmcl.2012.09.054	Rattus norvegicus	3
23084902	10.1016/j.bmcl.2012.09.054	Cathepsin S	2
23084902	10.1016/j.bmcl.2012.09.054	Liver microsomes	1
23084902	10.1016/j.bmcl.2012.09.054	Procathepsin L	1

Data from ChEMBL 36 via Core Engine