Detailed information for compound 943002
Basic information
Technical information
- Name: Unnamed compound
- MW: 362.36 | Formula: C18H23N2O4P
-
H donors: 3
H acceptors: 5
LogP: -1.44
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)C(CP(=O)(C(CCc1ccncc1)N)O)Cc1ccccc1
- InChi: 1S/C18H23N2O4P/c19-17(7-6-14-8-10-20-11-9-14)25(23,24)13-16(18(21)22)12-15-4-2-1-3-5-15/h1-5,8-11,16-17H,6-7,12-13,19H2,(H,21,22)(H,23,24)
- InChiKey: SXZZIOOVCGCZRP-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | endoplasmic reticulum aminopeptidase 2 | Starlite/ChEMBL | References |
| Sus scrofa | Cytosol aminopeptidase | Starlite/ChEMBL | References |
| Homo sapiens | alanyl (membrane) aminopeptidase | Starlite/ChEMBL | References |
| Sus scrofa | Aminopeptidase N | Starlite/ChEMBL | References |
| Homo sapiens | endoplasmic reticulum aminopeptidase 1 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | aminopeptidase N | 0.0371 | 0.5718 | 1 |
| Mycobacterium leprae | Probable cytosol aminopeptidase PepB | 0.0204 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0495 | 1 | 1 |
| Trypanosoma cruzi | metallo-peptidase, Clan MF, Family M17, putative | 0.0204 | 0 | 0.5 |
| Toxoplasma gondii | leucyl aminopeptidase LAP | 0.0204 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable aminopeptidase PepB | 0.0204 | 0 | 0.5 |
| Trypanosoma brucei | metallo-peptidase, Clan MF, Family M17 | 0.0204 | 0 | 0.5 |
| Echinococcus granulosus | aminopeptidase N | 0.0371 | 0.5718 | 1 |
| Plasmodium falciparum | M17 leucyl aminopeptidase | 0.0204 | 0 | 0.5 |
| Leishmania major | cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 | 0.0204 | 0 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | leucyl aminopeptidase | 0.0204 | 0 | 0.5 |
| Plasmodium vivax | M17 leucyl aminopeptidase, putative | 0.0204 | 0 | 0.5 |
| Trypanosoma cruzi | cytosolic leucyl aminopeptidase, putative | 0.0204 | 0 | 0.5 |
| Chlamydia trachomatis | cytosol aminopeptidase | 0.0204 | 0 | 0.5 |
| Brugia malayi | Peptidase family M1 containing protein | 0.0371 | 0.5718 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0311 | 0.3682 | 0.2138 |
| Mycobacterium ulcerans | leucyl aminopeptidase | 0.0204 | 0 | 0.5 |
| Onchocerca volvulus | 0.0371 | 0.5718 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 1.3 nM | Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation | ChEMBL. | 25192493 |
| Ki (binding) | = 23 nM | Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation | ChEMBL. | 25192493 |
| Ki (binding) | = 39 nM | Inhibition of pig recombinant leucine aminopeptidase after 30 to 60 mins by morrison's equation | ChEMBL. | 25192493 |
| Ki (binding) | = 0.241 uM | Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method | ChEMBL. | 27390066 |
| Ki (binding) | = 2.54 uM | Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method | ChEMBL. | 27390066 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL3355106
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.