Detailed information for compound 165244

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.388 | Formula: C21H21F6NO
  • H donors: 1 H acceptors: 0 LogP: 5.4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@H]1CCCN[C@H]1c1ccccc1
  • InChi: 1S/C21H21F6NO/c1-13(15-10-16(20(22,23)24)12-17(11-15)21(25,26)27)29-18-8-5-9-28-19(18)14-6-3-2-4-7-14/h2-4,6-7,10-13,18-19,28H,5,8-9H2,1H3/t13-,18-,19-/m0/s1
  • InChiKey: AXRHJNPWSRJZKN-AGRHKRQWSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neurokinin 1 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis thyrotropin releasing hormone receptor Neurokinin 1 receptor   407 aa 342 aa 22.2 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Neurokinin 1 receptor   407 aa 387 aa 18.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Neurokinin 1 receptor   407 aa 352 aa 25.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Neurokinin 1 receptor   407 aa 373 aa 22.8 %
Schistosoma mansoni neuropeptide F-like receptor Neurokinin 1 receptor   407 aa 333 aa 21.0 %
Echinococcus granulosus allatostatin A receptor Neurokinin 1 receptor   407 aa 347 aa 24.8 %
Echinococcus granulosus thyrotropin releasing hormone receptor Neurokinin 1 receptor   407 aa 341 aa 22.0 %
Echinococcus multilocularis allatostatin A receptor Neurokinin 1 receptor   407 aa 347 aa 24.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0124 0.7803 0.5
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0124 0.7803 0.5
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0124 0.7803 0.5
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0124 0.7803 1
Loa Loa (eye worm) endoprotease bli-4 0.0143 1 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0124 0.7803 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0124 0.7803 1
Echinococcus granulosus neuroendocrine convertase 2 0.009 0.3886 0.0526
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0124 0.7803 0.5
Brugia malayi celfurPC protein 0.0116 0.6817 0.4795
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0124 0.7803 0.5
Loa Loa (eye worm) hypothetical protein 0.0143 1 1
Echinococcus multilocularis 0.0116 0.6817 0.7684
Echinococcus granulosus furin 0.0143 1 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0124 0.7803 0.5
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0124 0.7803 0.6596
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0124 0.7803 0.5
Echinococcus multilocularis neuroendocrine convertase 2 0.009 0.3886 0.0798
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0143 1 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0124 0.7803 0.5
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0124 0.7803 0.6407
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0124 0.7803 0.7637
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0124 0.7803 0.7803
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0124 0.7803 0.7803
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0124 0.7803 0.6407

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 87 nM Antagonism of NK1 receptor in rat liver microsomes. ChEMBL. No reference
IC50 (functional) = 87 nM Antagonism of NK1 receptor in rat liver microsomes. 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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