Detailed information for compound 209417

Basic information

Technical information
  • TDR Targets ID: 209417
  • Name: 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymet hyl]-3-phenylpiperidine
  • MW: 417.388 | Formula: C21H21F6NO
  • H donors: 1 H acceptors: 0 LogP: 5.16 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1cc(COCC2(CCCNC2)c2ccccc2)cc(c1)C(F)(F)F)(F)F
  • InChi: 1S/C21H21F6NO/c22-20(23,24)17-9-15(10-18(11-17)21(25,26)27)12-29-14-19(7-4-8-28-13-19)16-5-2-1-3-6-16/h1-3,5-6,9-11,28H,4,7-8,12-14H2
  • InChiKey: JCQSGNUMUCYWTO-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenyl-piperidine
  • 3-[[3,5-bis(trifluoromethyl)benzyl]oxymethyl]-3-phenyl-piperidine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References
Homo sapiens tachykinin receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni norepinephrine/norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei C-8 sterol isomerase, putative 0.072 0.4221 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.1607 1 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.1607 1 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.1607 1 1
Loa Loa (eye worm) hypothetical protein 0.072 0.4221 0.4221
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.1607 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.072 0.4221 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0368 0.1925 0.1925
Brugia malayi ERG2 and Sigma1 receptor like protein 0.072 0.4221 0.4221
Leishmania major C-8 sterol isomerase-like protein 0.072 0.4221 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.1607 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.7 Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]-SP. ChEMBL. 9733486
IC50 (binding) = 19 nM Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis ChEMBL. 23477943
IC50 (binding) = 25 nM Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis ChEMBL. 23477943
Log IC50 (binding) = 7.7 M Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]-SP. ChEMBL. 9733486

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

2 literature references were collected for this gene.

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