Detailed information for compound 215907

Basic information

Technical information
  • TDR Targets ID: 215907
  • Name: 8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[(2-met hylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]de can-2-one
  • MW: 421.507 | Formula: C25H28FN3O2
  • H donors: 1 H acceptors: 1 LogP: 4.35 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)c(CCN1CCC3(CC1)OC(=O)N(C3)Cc1ccccc1C)c[nH]2
  • InChi: 1S/C25H28FN3O2/c1-18-4-2-3-5-20(18)16-29-17-25(31-24(29)30)9-12-28(13-10-25)11-8-19-15-27-23-7-6-21(26)14-22(19)23/h2-7,14-15,27H,8-13,16-17H2,1H3
  • InChiKey: FATAFVXRPPSVMH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(o-tolylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
  • 8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(2-methylbenzyl)-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
Schistosoma mansoni neuropeptide F-like receptor Neurokinin 2 receptor   390 aa 325 aa 23.7 %
Echinococcus granulosus allatostatin A receptor Neurokinin 2 receptor   390 aa 360 aa 25.0 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 318 aa 23.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Neurokinin 2 receptor   390 aa 368 aa 23.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Neurokinin 2 receptor   390 aa 316 aa 23.7 %
Schistosoma japonicum Rhodopsin, putative Neurokinin 2 receptor   390 aa 346 aa 23.4 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Neurokinin 2 receptor   390 aa 376 aa 20.5 %
Echinococcus granulosus thyrotropin releasing hormone receptor Neurokinin 2 receptor   390 aa 328 aa 25.6 %
Onchocerca volvulus Phospholipase d-related homolog Neurokinin 2 receptor   390 aa 379 aa 23.5 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 372 aa 23.4 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 316 aa 21.2 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 398 aa 22.1 %
Onchocerca volvulus Neurokinin 2 receptor   390 aa 331 aa 23.9 %
Schistosoma mansoni peptide (allatostatin)-like receptor Neurokinin 2 receptor   390 aa 355 aa 26.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Neurokinin 2 receptor   390 aa 364 aa 22.5 %
Echinococcus multilocularis allatostatin A receptor Neurokinin 2 receptor   390 aa 360 aa 24.7 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Neurokinin 2 receptor   390 aa 328 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0176 0.0766
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0058 0.0241 0.0718
Echinococcus multilocularis histone acetyltransferase MYST2 0.0058 0.0241 0.0718
Loa Loa (eye worm) hypothetical protein 0.0051 0.0191 0.0361
Schistosoma mansoni bromodomain containing protein 0.0068 0.0309 0.1484
Giardia lamblia Phenylalanyl-tRNA synthetase alpha chain 0.0317 0.2084 1
Schistosoma mansoni phenylalanyl-tRNA synthetase mitochondrial 0.0157 0.0944 0.453
Trypanosoma brucei phenylalanyl-tRNA synthetase alpha chain, putative 0.0317 0.2084 1
Mycobacterium leprae Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.021 0.1321 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0176 0.0524
Schistosoma mansoni 6-phosphofructokinase 0.0116 0.0654 0.3139
Plasmodium falciparum phenylalanine--tRNA ligase 0.0157 0.0944 0.439
Plasmodium vivax phenylalanine--tRNA ligase alpha subunit, putative 0.0317 0.2084 1
Entamoeba histolytica phenylalanyl-tRNA synthetase alpha subunit, putative 0.0317 0.2084 1
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0317 0.2084 1
Brugia malayi mbt repeat family protein 0.0051 0.0191 0.0838
Brugia malayi phosphofructokinase 0.0116 0.0654 0.3079
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0176 0.0285
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0176 0.0845
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit alpha 0.1432 1 1
Entamoeba histolytica phosphofructokinase, putative 0.0116 0.0654 0.2964
Trichomonas vaginalis phosphofructokinase, putative 0.0116 0.0654 0.2964
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0102 0.0303
Trichomonas vaginalis phosphofructokinase, putative 0.0116 0.0654 0.2964
Schistosoma mansoni myelin transcription factor 1 myt1 0.0058 0.0241 0.1157
Brugia malayi Bromodomain containing protein 0.008 0.0398 0.1841
Loa Loa (eye worm) 6-phosphofructokinase 0.0116 0.0654 0.2719
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.1432 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0176 0.0524
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0157 0.0944 0.439
Loa Loa (eye worm) phenylalanyl-tRNA synthetase 0.0157 0.0944 0.4195
Echinococcus granulosus polycomb protein SCMH1 0.0051 0.0191 0.0568
Loa Loa (eye worm) hypothetical protein 0.0317 0.2084 1
Brugia malayi Bromodomain containing protein 0.0041 0.012 0.0492
Toxoplasma gondii phenylalanyl-tRNA synthetase alpha chain A, putative 0.0317 0.2084 1
Trypanosoma cruzi phenylalanyl-tRNA synthetase alpha chain, putative 0.0317 0.2084 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.0282 0.084
Trichomonas vaginalis phosphofructokinase, putative 0.0116 0.0654 0.2964
Echinococcus multilocularis phenylalanyl tRNA synthetase 0.0157 0.0944 0.2809
Echinococcus multilocularis phenylalanyl tRNA synthetase alpha chain B 0.0317 0.2084 0.6201
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0107 0.0592 0.2839
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.0282 0.084
Echinococcus multilocularis polycomb protein SCMH1 0.0051 0.0191 0.0568
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0058 0.0241 0.108
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0317 0.2084 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0051 0.0191 0.0568
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0107 0.0592 0.2657
Brugia malayi 6-phosphofructokinase 0.0116 0.0654 0.3079
Echinococcus granulosus SAM and MBT domain containing protein 0.0051 0.0191 0.0568
Echinococcus granulosus phenylalanyl tRNA synthetase 0.0157 0.0944 0.2809
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0176 0.0845
Entamoeba histolytica phosphofructokinase, putative 0.0116 0.0654 0.2964
Schistosoma mansoni sex comb on midleg homolog 0.0051 0.0191 0.0917
Plasmodium falciparum phenylalanine--tRNA ligase 0.0126 0.0721 0.3293
Entamoeba histolytica phosphofructokinase, putative 0.0116 0.0654 0.2964
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0107 0.0592 0.2657
Loa Loa (eye worm) 6-phosphofructokinase 0.0116 0.0654 0.2719
Loa Loa (eye worm) hypothetical protein 0.0046 0.0153 0.0165
Plasmodium falciparum phenylalanine--tRNA ligase alpha subunit 0.0317 0.2084 1
Onchocerca volvulus 0.0051 0.0191 0.5
Leishmania major phenylalanyl-tRNA synthetase alpha chain, putative 0.0317 0.2084 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0051 0.0191 0.0917
Brugia malayi mbt repeat family protein 0.0051 0.0191 0.0838
Schistosoma mansoni 6-phosphofructokinase 0.0116 0.0654 0.3139
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0058 0.0241 0.0718
Echinococcus multilocularis neuropeptide s receptor 0.0497 0.336 1
Echinococcus granulosus phenylalanyl tRNA synthetase alpha chain B 0.0317 0.2084 0.6201
Trichomonas vaginalis phosphofructokinase, putative 0.0116 0.0654 0.2964
Loa Loa (eye worm) hypothetical protein 0.0058 0.0241 0.0616
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0201 0.1256 0.3738
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0201 0.1256 0.3738
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0107 0.0592 0.2657
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit alpha 0.1432 1 0.5
Schistosoma mansoni hypothetical protein 0.031 0.203 0.9744
Toxoplasma gondii Ferredoxin-fold anticodon binding domain-containing protein 0.0157 0.0944 0.439
Echinococcus multilocularis 6 phosphofructokinase 0.0116 0.0654 0.1947
Echinococcus multilocularis neuropeptide receptor A26 0.0497 0.336 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0176 0.0524
Loa Loa (eye worm) hypothetical protein 0.0044 0.0138 0.0092
Schistosoma mansoni sex comb on midleg homolog 0.0051 0.0191 0.0917
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0051 0.0191 0.5
Brugia malayi 6-phosphofructokinase 0.0116 0.0654 0.3079
Echinococcus granulosus neuropeptide receptor A26 0.0497 0.336 1
Brugia malayi phenylalanyl-tRNA synthetase, mitochondrial precursor, putative 0.0157 0.0944 0.4482
Echinococcus granulosus neuropeptide s receptor 0.0497 0.336 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0102 0.0303
Echinococcus granulosus 6 phosphofructokinase 0.0116 0.0654 0.1947
Loa Loa (eye worm) mbt repeat family protein 0.0051 0.0191 0.0361
Brugia malayi phenylalanyl (f) trna synthetase protein 1 0.0317 0.2084 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0176 0.0524
Loa Loa (eye worm) MBCTL1 0.0058 0.0241 0.0616
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0176 0.0845
Loa Loa (eye worm) hypothetical protein 0.0076 0.0366 0.1251
Echinococcus granulosus histone acetyltransferase MYST2 0.0058 0.0241 0.0718
Treponema pallidum phenylalanyl-tRNA synthetase subunit alpha 0.0317 0.2084 1
Loa Loa (eye worm) phosphofructokinase 0.0116 0.0654 0.2719
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0116 0.0654 0.2964

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.9 Binding affinity against tachykinin receptor 2 from rat colon. ChEMBL. 7562907
Log Ki (binding) = 7.9 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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