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Compound Detail

CHEMBL3355104

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NC(CCc1ccc(CO)cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3355104
Phase Preclinical
Structure Type MOL
InChI Key MRXHFZNHXQEPNB-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
2.61
ALogP
4
HBA
4
HBD
120.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26NO5P
MW 391.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.41

Activity Summary

Ki 6 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aminopeptidase N
CHEMBL1907
 Ki 8.77 8.77 1.7 1
Cytosol aminopeptidase
CHEMBL5624
 Ki 7.7 7.7 20.0 1
Aminopeptidase N
CHEMBL2590
 Ki 7.38 7.38 42.0 1
Endoplasmic reticulum aminopeptidase 2
CHEMBL5043
 Ki 6.73 6.73 185.0 1
Unchecked
CHEMBL612545
 Ki 6.28 6.28 526.0 1
Endoplasmic reticulum aminopeptidase 1
CHEMBL5939
 Ki 6.0 6.0 991.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aminopeptidase N Ki = 1.7 nM 8.77 Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by mor... 25192493
Cytosol aminopeptidase Ki = 20.0 nM 7.7 Inhibition of pig recombinant leucine aminopeptidase after 30 to 60 mins by morr... 25192493
Aminopeptidase N Ki = 42.0 nM 7.38 Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morri... 25192493
Endoplasmic reticulum aminopeptidase 2 Ki = 185.0 nM 6.73 Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of... 27390066
Unchecked Ki = 526.0 nM 6.28 Inhibition of Neisseria meningitidis recombinant alanyl aminopeptidase after 30 ... 25192493
Endoplasmic reticulum aminopeptidase 1 Ki = 991.0 nM 6.0 Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of... 27390066

Literature References

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
27390066 10.1016/j.bmcl.2016.06.062 Endoplasmic reticulum aminopeptidase 2 1
27390066 10.1016/j.bmcl.2016.06.062 Endoplasmic reticulum aminopeptidase 1 1

Data from ChEMBL 36 via Core Engine