Detailed information for compound 1825985

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 535.334 | Formula: C24H25Br2NOS
  • H donors: 2 H acceptors: 1 LogP: 6.86 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-][S+](C(c1ccc(cc1)Br)c1ccc(cc1)Br)CCNCCCc1ccccc1
  • InChi: 1S/C24H25Br2NOS/c25-22-12-8-20(9-13-22)24(21-10-14-23(26)15-11-21)29(28)18-17-27-16-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-15,24,27H,4,7,16-18H2
  • InChiKey: DNZVFEURSMOPDR-UHFFFAOYSA-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 Dopamine transporter Starlite/ChEMBL References
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) norepinephrine 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
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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative 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 ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
Treponema pallidum sodium- and chloride- dependent transporter 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
Echinococcus multilocularis serotonin transporter 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) serotonin transporter b 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
Echinococcus granulosus serotonin transporter 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
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_128364 All targets in OG5_128364
Onchocerca volvulus 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 Sodium-dependent dopamine transporter, 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 552 aa 41.5 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Serotonin transporter   630 aa 520 aa 36.2 %
Echinococcus multilocularis sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 581 aa 40.1 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 585 aa 34.2 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 509 aa 28.3 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 571 aa 31.2 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 582 aa 35.2 %
Onchocerca volvulus Serotonin transporter   630 aa 611 aa 26.4 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Dopamine transporter   619 aa 604 aa 37.9 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Serotonin transporter   630 aa 638 aa 25.1 %
Echinococcus granulosus sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 31.8 %
Neospora caninum sodium-dependent transporter, putative Dopamine transporter   619 aa 498 aa 32.3 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Serotonin transporter   630 aa 629 aa 47.1 %
Brugia malayi Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 30.9 %
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
Brugia malayi Hypothetical WD-repeat protein F21H12.1 in chromosome II 0.0071 0.0572 0.0518
Schistosoma mansoni hypothetical protein 0.0622 1 1
Loa Loa (eye worm) SPRY domain-containing protein 0.0041 0.0056 0.0056
Schistosoma mansoni retinoblastoma binding protein 0.0071 0.0572 0.0518
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.0572 0.0572
Echinococcus granulosus serotonin transporter 0.0182 0.2475 0.2432
Onchocerca volvulus 0.0622 1 1
Toxoplasma gondii SPRY domain-containing protein 0.0038 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0056 0.5
Trichomonas vaginalis retinoblastoma binding protein, putative 0.0071 0.0572 0.0572
Loa Loa (eye worm) hypothetical protein 0.0182 0.2475 0.2475
Loa Loa (eye worm) solute carrier family 6 member 4 0.0182 0.2475 0.2475
Loa Loa (eye worm) hypothetical protein 0.0071 0.0572 0.0572
Echinococcus multilocularis protein will die slowly 0.0622 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0182 0.2475 0.2432
Loa Loa (eye worm) hypothetical protein 0.0182 0.2475 0.2475
Echinococcus granulosus wd40 repeat 0.0071 0.0572 0.0518
Loa Loa (eye worm) norepinephrine transporter 0.0182 0.2475 0.2475
Echinococcus multilocularis serotonin transporter 0.0182 0.2475 0.2432
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0056 0.0056
Loa Loa (eye worm) serotonin transporter b 0.0182 0.2475 0.2475
Schistosoma mansoni sodium/chloride dependent transporter 0.0182 0.2475 0.2432
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0056 0.0056
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0182 0.2475 0.2432
Treponema pallidum sodium- and chloride- dependent transporter 0.0182 0.2475 0.5
Plasmodium falciparum SPRY domain, putative 0.0041 0.0056 0.5
Echinococcus multilocularis wd40 repeat 0.0071 0.0572 0.0518
Echinococcus granulosus protein will die slowly 0.0622 1 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.2475 0.2475
Trichomonas vaginalis WD repeat domain, putative 0.0622 1 1
Loa Loa (eye worm) WD40 repeat protein 0.0622 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 557 nM Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting analysis ChEMBL. 24494745
Ki (binding) = 1270 nM Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting analysis ChEMBL. 24494745

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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