Detailed information for compound 1267517

Basic information

Technical information
  • TDR Targets ID: 1267517
  • Name: [2-[[2-morpholin-4-yl-5-(trifluoromethyl)phen yl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acet ate
  • MW: 452.424 | Formula: C22H23F3N2O5
  • H donors: 1 H acceptors: 2 LogP: 3.72 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(ccc1N1CCOCC1)C(F)(F)F)COC(=O)COc1ccccc1C
  • InChi: 1S/C22H23F3N2O5/c1-15-4-2-3-5-19(15)31-14-21(29)32-13-20(28)26-17-12-16(22(23,24)25)6-7-18(17)27-8-10-30-11-9-27/h2-7,12H,8-11,13-14H2,1H3,(H,26,28)
  • InChiKey: SJJIPLSKGMMIJY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[[2-morpholino-5-(trifluoromethyl)phenyl]amino]-2-oxo-ethyl] 2-(2-methylphenoxy)acetate
  • 2-(2-methylphenoxy)acetic acid [2-[[2-morpholino-5-(trifluoromethyl)phenyl]amino]-2-oxoethyl] ester
  • 2-(2-methylphenoxy)acetic acid [2-keto-2-[[2-morpholino-5-(trifluoromethyl)phenyl]amino]ethyl] ester
  • [2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]amino]-2-oxo-ethyl] 2-(2-methylphenoxy)ethanoate
  • T0508-6298
  • MLS000391016
  • SMR000260053

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni pol-related 0.0274 0.5 0.5
Echinococcus multilocularis aldo keto reductase 0.0274 0.5 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.5 0.5
Onchocerca volvulus 0.0274 0.5 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.5 0.5
Loa Loa (eye worm) oxidoreductase 0.0274 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0274 0.5 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.5 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0274 0.5 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.5 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.5 0.5
Onchocerca volvulus 0.0274 0.5 0.5
Loa Loa (eye worm) oxidoreductase 0.0274 0.5 0.5
Echinococcus multilocularis aldo keto reductase 0.0274 0.5 0.5
Toxoplasma gondii aldose reductase, putative 0.0274 0.5 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.5 0.5
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0274 0.5 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.5 0.5
Echinococcus granulosus aldo keto reductase 0.0274 0.5 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0274 0.5 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.5 0.5
Trypanosoma cruzi aldo-keto reductase 0.0274 0.5 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.5 0.5
Trypanosoma brucei prostaglandin f synthase 0.0274 0.5 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.5 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.5 0.5
Giardia lamblia Aldose reductase 0.0274 0.5 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.5 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0274 0.5 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.5 0.5
Loa Loa (eye worm) oxidoreductase 0.0274 0.5 0.5
Onchocerca volvulus 0.0274 0.5 0.5
Schistosoma mansoni aldo-keto reductase 0.0274 0.5 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.5 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.5 0.5
Echinococcus multilocularis aldo keto reductase 0.0274 0.5 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.5 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.5 0.5
Schistosoma mansoni aldo-keto reductase 0.0274 0.5 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.5 0.5
Loa Loa (eye worm) oxidoreductase 0.0274 0.5 0.5
Onchocerca volvulus 0.0274 0.5 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.5 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0274 0.5 0.5
Echinococcus granulosus hypothetical protein 0.0274 0.5 0.5
Entamoeba histolytica aldose reductase, putative 0.0274 0.5 0.5
Mycobacterium ulcerans oxidoreductase 0.0274 0.5 0.5
Entamoeba histolytica aldose reductase, putative 0.0274 0.5 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.5 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0274 0.5 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.0274 0.5 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0274 0.5 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0274 0.5 0.5
Trypanosoma brucei aldo-keto reductase, putative 0.0274 0.5 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.5 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.5 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.5 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.5 0.5
Echinococcus granulosus aldo keto reductase 0.0274 0.5 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0274 0.5 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0274 0.5 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.5 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.5 0.5
Echinococcus granulosus aldo keto reductase 0.0274 0.5 0.5
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0274 0.5 0.5
Onchocerca volvulus 0.0274 0.5 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.5 0.5
Loa Loa (eye worm) oxidoreductase 0.0274 0.5 0.5
Leishmania major aldo-keto reductase-like protein 0.0274 0.5 0.5
Leishmania major prostaglandin f synthase, putative 0.0274 0.5 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0274 0.5 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.5 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.5 0.5
Giardia lamblia Aldose reductase 0.0274 0.5 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0274 0.5 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0274 0.5 0.5
Echinococcus multilocularis aldo keto reductase 0.0274 0.5 0.5
Onchocerca volvulus 0.0274 0.5 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0274 0.5 0.5
Entamoeba histolytica aldose reductase, putative 0.0274 0.5 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0274 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5012 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.