Compound Detail

CHEMBL3416694

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CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)ccc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3416694
Phase	Preclinical
Structure Type	MOL
InChI Key	OCOUSVQGBSKEJG-GJZGRUSLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.5

MW (Da)

0.26

ALogP

HBA

HBD

198.4

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Endoplasmic reticulum aminopeptidase 2 CHEMBL5043	IC50	5.6	5.6	2500.0	1
Endoplasmic reticulum aminopeptidase 1 CHEMBL5939	IC50	4.97	4.97	10700.0	1
Leucyl-cystinyl aminopeptidase CHEMBL2693	IC50	4.51	4.51	31000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Endoplasmic reticulum aminopeptidase 2	IC50	=	2500.0	nM	5.6	Inhibition of human recombinant ERAP2 expressed in baculovirus infected cabbage ...	25635706
Endoplasmic reticulum aminopeptidase 1	IC50	=	10700.0	nM	4.97	Inhibition of human recombinant ERAP1 expressed in baculovirus infected Sf9 cell...	25635706
Leucyl-cystinyl aminopeptidase	IC50	=	31000.0	nM	4.51	Inhibition of human recombinant IRAP expressed in baculovirus infected cabbage l...	25635706

PubMed	DOI	Target Context	# Activities
25635706	10.1021/jm501867s	Endoplasmic reticulum aminopeptidase 1	1
25635706	10.1021/jm501867s	Endoplasmic reticulum aminopeptidase 2	1
25635706	10.1021/jm501867s	Leucyl-cystinyl aminopeptidase	1

Data from ChEMBL 36 via Core Engine