Compound Detail

CHEMBL282364

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NC(CS)Cc1ccc(CC(=O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL282364
Phase	Preclinical
Structure Type	MOL
InChI Key	XSOGTTGMZDJQBP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

225.3

MW (Da)

1.11

ALogP

HBA

HBD

63.3

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 5.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamyl aminopeptidase CHEMBL3439	Ki	5.66	5.66	2200.0	1
Aminopeptidase N CHEMBL1907	Ki	5.57	5.57	2700.0	1
Aminopeptidase N CHEMBL2590	Ki	5.57	5.57	2700.0	1
Unchecked CHEMBL612545	Ki	4.01	4.01	97000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamyl aminopeptidase	Ki	=	2200.0	nM	5.66	Inhibition of aminopeptidase A (APA)	7909847
Aminopeptidase N	Ki	=	2700.0	nM	5.57	Inhibition of aminopeptidase N (APN)	7909847
Aminopeptidase N	Ki	=	2700.0	nM	5.57	Inhibition of hog kidney APN using [3H]Tyr1-Leu5-enkephalin as substrate preincu...	29630364
Unchecked	Ki	=	97000.0	nM	4.01	In vitro inhibitory potency was tested against botulinum neurotoxin/B (BoNT/B) e...	14561084

PubMed	DOI	Target Context	# Activities
7909847	10.1021/jm00035a014	Glutamyl aminopeptidase	1
7909847	10.1021/jm00035a014	Aminopeptidase N	1
14561084	10.1021/jm0300680	Unchecked	1
29630364	10.1021/acs.jmedchem.7b00782	Aminopeptidase N	1

Data from ChEMBL 36 via Core Engine