Compound Detail

CHEMBL3355111

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NCc1cccc(CC(CP(=O)(O)C(N)CCc2ccncc2)C(=O)O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3355111
Phase	Preclinical
Structure Type	MOL
InChI Key	SPWZHTZULDVIAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.4

MW (Da)

1.97

ALogP

HBA

HBD

139.5

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aminopeptidase N CHEMBL1907	Ki	8.96	8.96	1.1	1
Aminopeptidase N CHEMBL2590	Ki	8.41	8.41	3.9	1
Unchecked CHEMBL612545	Ki	7.37	7.37	43.0	1
Cytosol aminopeptidase CHEMBL5624	Ki	6.97	6.97	108.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aminopeptidase N	Ki	=	1.1	nM	8.96	Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by mor...	25192493
Aminopeptidase N	Ki	=	3.9	nM	8.41	Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morri...	25192493
Unchecked	Ki	=	43.0	nM	7.37	Inhibition of Neisseria meningitidis recombinant alanyl aminopeptidase after 30 ...	25192493
Cytosol aminopeptidase	Ki	=	108.0	nM	6.97	Inhibition of pig recombinant leucine aminopeptidase after 30 to 60 mins by morr...	25192493

PubMed	DOI	Target Context	# Activities
25192493	10.1021/jm501071f	Aminopeptidase N	2
25192493	10.1021/jm501071f	Unchecked	1
25192493	10.1021/jm501071f	Cytosol aminopeptidase	1

Data from ChEMBL 36 via Core Engine