Detailed information for compound 446622

Basic information

Technical information
  • TDR Targets ID: 446622
  • Name: [4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl ] 2,6-dimethylmorpholine-4-carboxylate
  • MW: 396.36 | Formula: C19H19F3N2O4
  • H donors: 0 H acceptors: 2 LogP: 3.85 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1OC(C)CN(C1)C(=O)Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
  • InChi: 1S/C19H19F3N2O4/c1-12-10-24(11-13(2)26-12)18(25)28-16-6-4-15(5-7-16)27-17-8-3-14(9-23-17)19(20,21)22/h3-9,12-13H,10-11H2,1-2H3
  • InChiKey: XYXBFIVPSRFTFH-UHFFFAOYSA-N  

Network

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Synonyms

  • [4-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl] 2,6-dimethylmorpholine-4-carboxylate
  • 2,6-dimethyl-4-morpholinecarboxylic acid [4-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl] ester
  • 2,6-dimethylmorpholine-4-carboxylic acid [4-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lipase, hormone-sensitive Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus hormone sensitive lipase Get druggable targets OG5_132840 All targets in OG5_132840
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132840 All targets in OG5_132840
Schistosoma japonicum ko:K07188 hormone-sensitive lipase [EC3.1.1.79], putative Get druggable targets OG5_132840 All targets in OG5_132840
Echinococcus multilocularis hormone sensitive lipase Get druggable targets OG5_132840 All targets in OG5_132840
Schistosoma japonicum Hormone-sensitive lipase, putative Get druggable targets OG5_132840 All targets in OG5_132840
Schistosoma mansoni hormone-sensitive lipase (S09 family) Get druggable targets OG5_132840 All targets in OG5_132840
Schistosoma mansoni hormone-sensitive lipase (S09 family) Get druggable targets OG5_132840 All targets in OG5_132840
Schistosoma mansoni hormone-sensitive lipase (S09 family) Get druggable targets OG5_132840 All targets in OG5_132840
Schistosoma japonicum Hormone-sensitive lipase, putative Get druggable targets OG5_132840 All targets in OG5_132840

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0123 0.3338 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0253 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0058 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0123 0.3338 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0123 0.3338 0.5
Echinococcus multilocularis hormone sensitive lipase 0.0253 1 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0058 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0253 1 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0253 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0058 0 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0123 0.3338 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0123 0.3338 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0058 0 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0123 0.3338 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.68 uM Inhibition of recombinant human hormone-sensitive lipase ChEMBL. 17918819
IC50 (binding) = 0.68 uM Inhibition of recombinant human hormone-sensitive lipase ChEMBL. 17918819
IC50 (binding) > 50 uM Inhibition of acetylcholine esterase ChEMBL. 17918819
IC50 (binding) > 50 uM Inhibition of butyrylcholine esterase ChEMBL. 17918819
IC50 (binding) > 50 uM Inhibition of acetylcholine esterase ChEMBL. 17918819
IC50 (binding) > 50 uM Inhibition of butyrylcholine esterase ChEMBL. 17918819

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

1 literature reference was collected for this gene.

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