Detailed information for compound 35660

Basic information

Technical information
  • TDR Targets ID: 35660
  • Name: (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]me thoxy]-2-phenyloxane
  • MW: 404.346 | Formula: C20H18F6O2
  • H donors: 0 H acceptors: 0 LogP: 5.28 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1cc(CO[C@H]2CCCO[C@H]2c2ccccc2)cc(c1)C(F)(F)F)(F)F
  • InChi: 1S/C20H18F6O2/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18H,4,7-8,12H2/t17-,18-/m0/s1
  • InChiKey: KVHVYHNXKNBRLU-ROUUACIJSA-N  

Network

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Synonyms

  • (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-tetrahydropyran
  • (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyltetrahydropyran
  • (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-oxane
  • (2S,3S)-3-[3,5-bis(trifluoromethyl)benzyl]oxy-2-phenyl-tetrahydropyran

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tachykinin receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770

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
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0312 0.0185 1
Echinococcus granulosus thymidylate synthase 1.2726 0.9642 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.6054 0.456 0.4547
Mycobacterium tuberculosis Hypothetical protein 0.6054 0.456 0.4729
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.01 0.0024 0.0025
Chlamydia trachomatis dihydrofolate reductase 0.1229 0.0884 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1229 0.0884 0.0916
Echinococcus granulosus dihydrofolate reductase 0.1229 0.0884 0.0894
Echinococcus multilocularis thymidylate synthase 1.2726 0.9642 1
Brugia malayi dihydrofolate reductase family protein 0.1229 0.0884 0.0894
Onchocerca volvulus 1.2726 0.9642 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1229 0.0884 0.0916
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 1.3195 1 1
Brugia malayi thymidylate synthase 1.2726 0.9642 1
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.01 0.0024 0.0025
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 1.3195 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 1.2726 0.9642 1
Mycobacterium ulcerans thymidylate synthase 1.2726 0.9642 1
Echinococcus multilocularis dihydrofolate reductase 0.1229 0.0884 0.0894
Onchocerca volvulus Putative folylpolyglutamate synthase 0.01 0.0024 0.0025
Trichomonas vaginalis conserved hypothetical protein 0.6054 0.456 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 1.2726 0.9642 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 1.3195 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 1.3195 1 1
Loa Loa (eye worm) thymidylate synthase 1.2726 0.9642 1
Loa Loa (eye worm) dihydrofolate reductase 0.1229 0.0884 0.0894
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0312 0.0185 0.0192
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 1.2726 0.9642 1
Treponema pallidum folylpolyglutamate synthetase (folC) 0.01 0.0024 0.5
Brugia malayi hypothetical protein 0.6054 0.456 0.4716
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.01 0.0024 0.0025
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 1.3195 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1229 0.0884 0.0916
Schistosoma mansoni dihydrofolate reductase 0.1229 0.0884 0.0894
Brugia malayi Dihydrofolate reductase 0.1229 0.0884 0.0894
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0312 0.0185 0.0192

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 881 nM Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells ChEMBL. No reference
IC50 (binding) = 881 nM Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- Tyr8 substance P as a radioligand in CHO cells 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.

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