Detailed information for compound 446618

Basic information

Technical information
  • TDR Targets ID: 446618
  • Name: [4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl ] morpholine-4-carboxylate
  • MW: 368.307 | Formula: C17H15F3N2O4
  • H donors: 0 H acceptors: 2 LogP: 2.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCOCC1)Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
  • InChi: 1S/C17H15F3N2O4/c18-17(19,20)12-1-6-15(21-11-12)25-13-2-4-14(5-3-13)26-16(23)22-7-9-24-10-8-22/h1-6,11H,7-10H2
  • InChiKey: JEDDDOZKQJDNDH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl] morpholine-4-carboxylate
  • 4-morpholinecarboxylic acid [4-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl] ester
  • morpholine-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
Schistosoma mansoni hormone-sensitive lipase (S09 family) 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
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 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
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
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0657 0.0204
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0657 0.5069
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1296 0.1296
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0462 0.3568
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Brugia malayi TAR-binding protein 0.0065 0.1296 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0462 0.0462
Echinococcus granulosus tar DNA binding protein 0.0065 0.1296 0.1296
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0253 1 1
Echinococcus multilocularis hormone sensitive lipase 0.0253 1 1
Loa Loa (eye worm) RNA binding protein 0.0065 0.1296 0.0874
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.1296 0.0874
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0657 0.5069
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0462 0.0462
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0462 0.0462
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0253 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0462 0.0462
Brugia malayi RNA binding protein 0.0065 0.1296 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1296 0.1296
Echinococcus multilocularis tar DNA binding protein 0.0065 0.1296 0.1296
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0462 0.0462
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1296 0.1296
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0462 0.0462
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0657 0.0204
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0462 0.0462
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1296 0.1296
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0253 1 1
Loa Loa (eye worm) TAR-binding protein 0.0065 0.1296 0.0874
Entamoeba histolytica hypothetical protein 0.0037 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1296 0.1296
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.1296 1

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 21 ng/ml Cmax in Sprague-Dawley rat at 0.5 mg/kg, iv and 1 mg/kg, po ChEMBL. 17918819
F (ADMET) = 12 % Oral bioavailability in Sprague-Dawley rat at 1 mg/kg, po ChEMBL. 17918819
IC50 (binding) = 0.25 uM Inhibition of recombinant human hormone-sensitive lipase ChEMBL. 17918819
IC50 (binding) = 0.25 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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