Detailed information for compound 214763

Basic information

Technical information
  • TDR Targets ID: 214763
  • Name: 3-[(2,4-difluorophenyl)methyl]-8-[2-(5-fluoro -1H-indol-3-yl)ethyl]-1-oxa-3,8-diazaspiro[4. 5]decan-2-one
  • MW: 443.461 | Formula: C24H24F3N3O2
  • H donors: 1 H acceptors: 1 LogP: 4.19 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)CN1CC2(OC1=O)CCN(CC2)CCc1c[nH]c2c1cc(F)cc2
  • InChi: 1S/C24H24F3N3O2/c25-18-3-4-22-20(11-18)16(13-28-22)5-8-29-9-6-24(7-10-29)15-30(23(31)32-24)14-17-1-2-19(26)12-21(17)27/h1-4,11-13,28H,5-10,14-15H2
  • InChiKey: DPDRJMPETZAXAF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(2,4-difluorobenzyl)-8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neurokinin 2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Neurokinin 2 receptor   390 aa 331 aa 23.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Neurokinin 2 receptor   390 aa 364 aa 22.5 %
Echinococcus granulosus thyrotropin releasing hormone receptor Neurokinin 2 receptor   390 aa 328 aa 25.6 %
Schistosoma japonicum Rhodopsin, putative Neurokinin 2 receptor   390 aa 346 aa 23.4 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Neurokinin 2 receptor   390 aa 328 aa 25.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Neurokinin 2 receptor   390 aa 368 aa 23.6 %
Echinococcus multilocularis allatostatin A receptor Neurokinin 2 receptor   390 aa 360 aa 24.7 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Neurokinin 2 receptor   390 aa 376 aa 20.5 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 372 aa 23.4 %
Schistosoma mansoni neuropeptide F-like receptor Neurokinin 2 receptor   390 aa 325 aa 23.7 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 398 aa 22.1 %
Onchocerca volvulus Phospholipase d-related homolog Neurokinin 2 receptor   390 aa 379 aa 23.5 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Neurokinin 2 receptor   390 aa 316 aa 23.7 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 318 aa 23.0 %
Echinococcus granulosus allatostatin A receptor Neurokinin 2 receptor   390 aa 360 aa 25.0 %
Schistosoma mansoni peptide (allatostatin)-like receptor Neurokinin 2 receptor   390 aa 355 aa 26.2 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 316 aa 21.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.022 0.0225
Loa Loa (eye worm) hypothetical protein 0.002 0.022 0.0225
Loa Loa (eye worm) hypothetical protein 0.002 0.022 0.0225
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.022 1
Schistosoma mansoni thyroid hormone receptor 0.002 0.022 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.022 0.0225
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.022 1
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.022 1
Schistosoma mansoni nuclear hormone receptor 0.002 0.022 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.022 0.0225
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.022 0.0225
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.022 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.022 0.0225
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.022 0.0225
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.022 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.022 0.0225
Brugia malayi photoreceptor-specific nuclear receptor 0.002 0.022 0.0225
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.022 0.0225
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.022 0.0225
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.022 1
Schistosoma mansoni thyroid hormone receptor 0.002 0.022 1
Brugia malayi nuclear hormone receptor 0.0439 0.9754 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.022 0.0225
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.022 0.0225
Brugia malayi steroid hormone receptor 0.002 0.022 0.0225
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.022 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.022 1
Brugia malayi nuclear hormone receptor 0.002 0.022 0.0225
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.022 1
Loa Loa (eye worm) hypothetical protein 0.002 0.022 0.0225
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.022 1
Echinococcus multilocularis FTZ F1 alpha 0.002 0.022 1
Loa Loa (eye worm) hypothetical protein 0.002 0.022 0.0225
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.022 1
Loa Loa (eye worm) hypothetical protein 0.002 0.022 0.0225
Echinococcus multilocularis thyroid hormone receptor alpha 0.002 0.022 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.022 1
Schistosoma mansoni coup transcription factor 0.002 0.022 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.022 0.0225
Loa Loa (eye worm) steroid hormone receptor 0.002 0.022 0.0225
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.022 0.0225
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.022 0.0225
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.022 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0439 0.9754 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.022 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.022 1
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.022 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.022 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.022 0.0225
Brugia malayi Steroid receptor seven-up type 2 0.002 0.022 0.0225
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.022 0.0225
Loa Loa (eye worm) hypothetical protein 0.002 0.022 0.0225
Loa Loa (eye worm) hypothetical protein 0.043 0.9534 0.9775
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.022 0.0225
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.022 1
Brugia malayi ecdysteroid receptor 0.002 0.022 0.0225
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.022 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.022 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.022 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.022 0.0225
Echinococcus granulosus FTZ F1 alpha 0.002 0.022 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.022 1
Loa Loa (eye worm) hypothetical protein 0.002 0.022 0.0225
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.022 0.0225
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.022 0.0225
Brugia malayi nuclear receptor NHR-88 0.002 0.022 0.0225
Loa Loa (eye worm) hypothetical protein 0.002 0.022 0.0225
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.022 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.022 0.0225
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.022 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.2 Binding affinity against tachykinin receptor 2 from rat colon. ChEMBL. 7562907
Log Ki (binding) = 8.2 Binding affinity against tachykinin receptor 2 from rat colon. ChEMBL. 7562907

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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