Compound Detail

CHEMBL4854733

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COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CP(=O)(O)[C@@H](N)CCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4854733
Phase	Preclinical
Structure Type	MOL
InChI Key	QWLYILUODIZPOK-ZSQFBXSQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

527.6

MW (Da)

4.22

ALogP

HBA

HBD

134.5

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aminopeptidase N CHEMBL1907	IC50	8.82	8.815	1.5	2
Endoplasmic reticulum aminopeptidase 1 CHEMBL5939	IC50	6.85	6.85	140.0	2
Endoplasmic reticulum aminopeptidase 2 CHEMBL5043	IC50	6.05	6.05	891.2	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aminopeptidase N	IC50	=	1.5	nM	8.82	Inhibition of APN (unknown origin) using A-AMC as substrate	33887439
Aminopeptidase N	IC50	=	1.549	nM	8.81	Inhibition of APN (unknown origin) using A-AMC as substrate	33887439
Endoplasmic reticulum aminopeptidase 1	IC50	=	141.25	nM	6.85	Inhibition of ERAP1 (unknown origin) using L-AMC as substrate	33887439
Endoplasmic reticulum aminopeptidase 1	IC50	=	140.0	nM	6.85	Inhibition of ERAP1 (unknown origin) using L-AMC as substrate	33887439
Endoplasmic reticulum aminopeptidase 2	IC50	=	891.25	nM	6.05	Inhibition of ERAP2 (unknown origin) using R-AMC as substrate	33887439
Endoplasmic reticulum aminopeptidase 2	IC50	=	900.0	nM	6.05	Inhibition of ERAP2 (unknown origin) using R-AMC as substrate	33887439

PubMed	DOI	Target Context	# Activities
33887439	10.1016/j.bmcl.2021.128050	Aminopeptidase N	2
33887439	10.1016/j.bmcl.2021.128050	Endoplasmic reticulum aminopeptidase 1	2
33887439	10.1016/j.bmcl.2021.128050	Endoplasmic reticulum aminopeptidase 2	2
33887439	10.1016/j.bmcl.2021.128050	ADMET	1

Data from ChEMBL 36 via Core Engine