Detailed information for compound 20169

Basic information

Technical information
  • TDR Targets ID: 20169
  • Name: 2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethe nyl]phenoxy]methyl]quinoline
  • MW: 405.451 | Formula: C25H19N5O
  • H donors: 1 H acceptors: 4 LogP: 5.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1cc(OCc2ccc3c(n2)cccc3)cc(c1)/C=C/c1cccc(c1)c1nn[nH]n1
  • InChi: 1S/C25H19N5O/c1-2-10-24-20(7-1)13-14-22(26-24)17-31-23-9-4-6-19(16-23)12-11-18-5-3-8-21(15-18)25-27-29-30-28-25/h1-16H,17H2,(H,27,28,29,30)/b12-11+
  • InChiKey: UCBSPMZAFYGFLP-VAWYXSNFSA-N  

Network

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Synonyms

  • 2-[[3-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]vinyl]phenoxy]methyl]quinoline
  • 2-[[3-[(E)-2-[3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]ethenyl]phenoxy]methyl]quinoline

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Cysteinyl leukotriene receptor 1 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 E3 ubiquitin-protein ligase rpm-1 homolog Cysteinyl leukotriene receptor 1   340 aa 313 aa 21.4 %
Schistosoma mansoni opsin-like receptor Cysteinyl leukotriene receptor 1   340 aa 324 aa 23.8 %
Schistosoma mansoni neuropeptide F-like receptor Cysteinyl leukotriene receptor 1   340 aa 279 aa 21.1 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 303 aa 21.1 %
Onchocerca volvulus Programmed cell death protein 5 homolog Cysteinyl leukotriene receptor 1   340 aa 286 aa 23.8 %
Echinococcus multilocularis allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 318 aa 23.6 %
Schistosoma mansoni neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 302 aa 23.8 %
Schistosoma mansoni peptide (allatostatin)-like receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 26.5 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 298 aa 21.5 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.9 %
Echinococcus granulosus neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 299 aa 24.1 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 25.2 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 304 aa 22.0 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 280 aa 26.8 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 311 aa 19.3 %
Loa Loa (eye worm) neuropeptide F receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 23.0 %
Echinococcus granulosus tachykinin peptides receptor 99D Cysteinyl leukotriene receptor 1   340 aa 309 aa 22.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cysteinyl leukotriene receptor 1   340 aa 307 aa 25.1 %
Echinococcus multilocularis neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 300 aa 24.7 %
Brugia malayi GnHR receptor homolog Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.2 %
Echinococcus granulosus allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 330 aa 23.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans proteasome PrcA 0.1641 1 1
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0768 0.4346 0.5
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0768 0.4346 0.5
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0768 0.4346 0.5
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0768 0.4346 0.5
Treponema pallidum nitrogen fixation protein (rnfC) 0.0171 0.048 0.5
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0768 0.4346 0.5
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0768 0.4346 1
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0412 0.2037 0.5
Schistosoma mansoni hypothetical protein 0.0317 0.1422 0.3272
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0768 0.4346 1
Brugia malayi hypothetical protein 0.0326 0.1482 0.341
Brugia malayi hypoxia-induced factor 1 0.0301 0.1318 0.3033
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0768 0.4346 0.5
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.0317 0.1422 0.099
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0768 0.4346 0.5
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.1641 1 1
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0768 0.4346 0.4061
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0768 0.4346 0.4061
Loa Loa (eye worm) hypothetical protein 0.0326 0.1482 0.054
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0768 0.4346 1
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) 0.0317 0.1422 0.099
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0768 0.4346 1
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0768 0.4346 1
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0768 0.4346 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) 0 mg kg-1 Oral activity expressed as percent inhibition in leukotriene mediated anaphylaxis assay in guinea pig; Not determined ChEMBL. 2157010
IC50 (functional) = 20 nM Inhibition of LTC4-induced contractions from guinea pig peripheral lung strips ChEMBL. 2157010
Inhibition (functional) = 15 % Oral activity expressed as percent inhibition in LTD4-induced wheal assay in guinea pig at 3 uM ChEMBL. 2157010
Ki (binding) = 8.5 nM Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM) ChEMBL. 2157010
Ki (binding) = 8.5 nM Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM) ChEMBL. 2157010

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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