Detailed information for compound 995456

Basic information

Technical information
  • TDR Targets ID: 995456
  • Name: 5-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1- yl]ethoxy]-2-methylquinoline
  • MW: 391.506 | Formula: C24H29N3O2
  • H donors: 0 H acceptors: 1 LogP: 3.88 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CN1CCN(CC1)CCOc1cccc2c1ccc(n2)C
  • InChi: 1S/C24H29N3O2/c1-19-9-10-22-23(25-19)7-4-8-24(22)29-16-15-26-11-13-27(14-12-26)18-20-5-3-6-21(17-20)28-2/h3-10,17H,11-16,18H2,1-2H3
  • InChiKey: UYVDBUCXEYXDRT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-2-methyl-quinoline
  • 5-[2-[4-[(3-methoxyphenyl)methyl]-1-piperazinyl]ethoxy]-2-methylquinoline
  • 5-[2-[4-(3-methoxybenzyl)piperazin-1-yl]ethoxy]-2-methyl-quinoline

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Treponema pallidum sodium- and chloride- dependent transporter 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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative 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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum Sodium-dependent dopamine transporter, putative 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
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
Onchocerca volvulus 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
Loa Loa (eye worm) serotonin transporter b 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
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus serotonin transporter 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Echinococcus multilocularis serotonin transporter 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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
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 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680
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 Serotonin transporter   630 aa 576 aa 30.9 %
Brugia malayi AT19640p 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled 390 aa 335 aa 21.8 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 552 aa 41.5 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 581 aa 40.1 %
Echinococcus granulosus sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 509 aa 28.3 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 31.8 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 582 aa 35.2 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 571 aa 31.2 %
Onchocerca volvulus Serotonin transporter   630 aa 611 aa 26.4 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 585 aa 34.2 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Serotonin transporter   630 aa 638 aa 25.1 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Serotonin transporter   630 aa 520 aa 36.2 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Serotonin transporter   630 aa 629 aa 47.1 %
Echinococcus multilocularis sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 605 aa 37.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis conserved hypothetical protein 0.0785 0.3041 0.3041
Brugia malayi Sodium:neurotransmitter symporter family protein 0.037 0.0975 0.055
Onchocerca volvulus 0.2181 1 1
Brugia malayi hypothetical protein 0.037 0.0975 0.055
Loa Loa (eye worm) glutaminase 2 0.0265 0.045 0.045
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.037 0.0975 0.5
Brugia malayi Serotonin receptor 0.0551 0.1875 0.1492
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.037 0.0975 0.0975
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.037 0.0975 0.0975
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.037 0.0975 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.037 0.0975 0.055
Brugia malayi Sodium:neurotransmitter symporter family protein 0.037 0.0975 0.055
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.037 0.0975 0.0975
Schistosoma mansoni sodium/chloride dependent transporter 0.037 0.0975 0.0975
Echinococcus granulosus kinesin family 1 0.0803 0.3131 0.3131
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0385 0.1047 0.1047
Loa Loa (eye worm) hypothetical protein 0.2181 1 1
Echinococcus multilocularis kinesin family 1 0.0803 0.3131 0.3131
Loa Loa (eye worm) hypothetical protein 0.037 0.0975 0.0975
Loa Loa (eye worm) hypothetical protein 0.037 0.0975 0.0975
Echinococcus granulosus hypothetical protein 0.0812 0.3179 0.3179
Loa Loa (eye worm) hypothetical protein 0.2181 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.037 0.0975 0.0975
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.037 0.0975 0.0975
Echinococcus multilocularis serotonin transporter 0.2181 1 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.2181 1 1
Schistosoma mansoni sodium-dependent amino acid transporter 0.037 0.0975 0.0975
Treponema pallidum sodium- and chloride- dependent transporter 0.2181 1 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.2181 1 1
Loa Loa (eye worm) hypothetical protein 0.037 0.0975 0.0975
Loa Loa (eye worm) hypothetical protein 0.0385 0.1047 0.1047
Schistosoma mansoni glutaminase 0.0265 0.045 0.045
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.037 0.0975 0.0975
Plasmodium falciparum amino acid transporter, putative 0.037 0.0975 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.037 0.0975 0.0975
Loa Loa (eye worm) hypothetical protein 0.037 0.0975 0.0975
Echinococcus granulosus sodium and chloride dependent glycine 0.037 0.0975 0.0975
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.037 0.0975 0.0975
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.037 0.0975 0.0975
Loa Loa (eye worm) hypothetical protein 0.2181 1 1
Toxoplasma gondii hypothetical protein 0.037 0.0975 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.037 0.0975 0.0975
Trichomonas vaginalis glutaminase, putative 0.0265 0.045 0.5
Plasmodium falciparum transporter, putative 0.037 0.0975 0.5
Loa Loa (eye worm) hypothetical protein 0.034 0.0824 0.0824
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.037 0.0975 0.0975
Toxoplasma gondii hypothetical protein 0.037 0.0975 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.037 0.0975 0.0975
Loa Loa (eye worm) solute carrier family 6 member 4 0.2181 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0969 0.3961 0.3961
Loa Loa (eye worm) hypothetical protein 0.0385 0.1047 0.1047
Mycobacterium ulcerans glutaminase 0.0265 0.045 0.5
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.037 0.0975 0.0975
Loa Loa (eye worm) hypothetical protein 0.037 0.0975 0.0975
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.037 0.0975 0.0975
Echinococcus granulosus sodium and chloride dependent glycine 0.037 0.0975 0.0975
Schistosoma mansoni sodium/chloride dependent transporter 0.037 0.0975 0.0975
Echinococcus multilocularis sodium and chloride dependent glycine 0.037 0.0975 0.0975
Plasmodium vivax hypothetical protein, conserved 0.037 0.0975 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0969 0.3961 0.3961
Loa Loa (eye worm) norepinephrine transporter 0.2181 1 1
Loa Loa (eye worm) hypothetical protein 0.037 0.0975 0.0975
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.037 0.0975 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.037 0.0975 0.0975
Echinococcus multilocularis sodium and chloride dependent glycine 0.037 0.0975 0.0975
Schistosoma mansoni biogenic amine (5HT) receptor 0.0456 0.1401 0.1401
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0385 0.1047 0.0625
Loa Loa (eye worm) glutaminase 0.0265 0.045 0.045
Echinococcus granulosus biogenic amine 5HT receptor 0.0456 0.1401 0.1401
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.037 0.0975 0.0975
Loa Loa (eye worm) hypothetical protein 0.037 0.0975 0.0975
Echinococcus granulosus serotonin transporter 0.2181 1 1
Loa Loa (eye worm) serotonin transporter b 0.2181 1 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0456 0.1401 0.1401
Echinococcus granulosus uncharacterized sodium dependent transporter 0.037 0.0975 0.0975
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.037 0.0975 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.037 0.0975 0.055
Schistosoma mansoni hypothetical protein 0.0699 0.2611 0.2611
Plasmodium vivax amine transporter, putative 0.037 0.0975 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.2 Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes ChEMBL. 18433113
Ki (binding) = 6.8 Displacement of [3H]5HT from human recombinant 5HT1B receptor ChEMBL. 18433113
Ki (binding) = 7.9 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor ChEMBL. 18433113
Ki (binding) = 8.6 Displacement of [3H]5HT from human recombinant 5HT1D receptor ChEMBL. 18433113
pKi (binding) Displacement of [3H]WAY100635 from human recombinant 5HT1A receptor ChEMBL. 18433113

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.