Detailed information for compound 1825986

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 533.319 | Formula: C24H23Br2NOS
  • H donors: 1 H acceptors: 1 LogP: 7.11 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CSC(c1ccc(cc1)Br)c1ccc(cc1)Br)NCCCc1ccccc1
  • InChi: 1S/C24H23Br2NOS/c25-21-12-8-19(9-13-21)24(20-10-14-22(26)15-11-20)29-17-23(28)27-16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15,24H,4,7,16-17H2,(H,27,28)
  • InChiKey: UWSCLSVRYFYMEH-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter 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
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
Loa Loa (eye worm) hypothetical protein 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) 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 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
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
Loa Loa (eye worm) hypothetical protein 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
Neospora caninum sodium-dependent transporter, putative Dopamine transporter   619 aa 498 aa 32.3 %
Onchocerca volvulus Transmembrane protein 120 homolog Dopamine transporter   619 aa 578 aa 32.9 %
Plasmodium vivax hypothetical protein, conserved Dopamine transporter   619 aa 657 aa 20.1 %
Schistosoma mansoni sodium/chloride dependent transporter Dopamine transporter   619 aa 558 aa 41.8 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Dopamine transporter   619 aa 551 aa 39.9 %
Echinococcus granulosus sodium and chloride dependent glycine Dopamine transporter   619 aa 594 aa 41.4 %
Brugia malayi Sodium:neurotransmitter symporter family protein Dopamine transporter   619 aa 578 aa 33.4 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Dopamine transporter   619 aa 599 aa 44.2 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Dopamine transporter   619 aa 509 aa 40.1 %
Echinococcus multilocularis sodium and chloride dependent glycine Dopamine transporter   619 aa 599 aa 41.9 %
Schistosoma mansoni sodium/chloride dependent transporter Dopamine transporter   619 aa 588 aa 40.3 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Dopamine transporter   619 aa 604 aa 37.9 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Dopamine transporter   619 aa 557 aa 23.9 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Dopamine transporter   619 aa 636 aa 31.8 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Dopamine transporter   619 aa 578 aa 32.9 %
Onchocerca volvulus Dopamine transporter   619 aa 612 aa 23.5 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Dopamine transporter   619 aa 522 aa 36.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus Fxna peptidase homolog 0.0431 0.1237 0.1237
Trypanosoma cruzi glutaminyl cyclase, putative 0.0431 0.1237 0.5
Brugia malayi leucyl aminopeptidase 0.0431 0.1237 0.1237
Mycobacterium ulcerans hypothetical protein 0.0431 0.1237 0.5
Brugia malayi FXNA 0.0431 0.1237 0.1237
Loa Loa (eye worm) hypothetical protein 0.0431 0.1237 0.1237
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0431 0.1237 0.1237
Toxoplasma gondii hypothetical protein 0.0431 0.1237 0.5
Onchocerca volvulus Fxna peptidase homolog 0.0431 0.1237 0.1237
Trypanosoma brucei glutaminyl cyclase, putative 0.0431 0.1237 0.5
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0431 0.1237 0.1237
Toxoplasma gondii peptidase, M28 family protein 0.0431 0.1237 0.5
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0431 0.1237 0.1237
Leishmania major hypothetical protein, conserved 0.0431 0.1237 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0431 0.1237 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0431 0.1237 0.5
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0431 0.1237 0.5
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0431 0.1237 0.1237
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0431 0.1237 0.1237
Schistosoma mansoni nicalin (M28 family) 0.0431 0.1237 0.1237
Loa Loa (eye worm) hypothetical protein 0.2706 1 1
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0431 0.1237 0.1237
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.2706 1 1
Brugia malayi nicalin 0.0431 0.1237 0.1237
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0431 0.1237 0.1237
Trichomonas vaginalis conserved hypothetical protein 0.0431 0.1237 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0431 0.1237 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0109 0 0.5
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0431 0.1237 0.5
Mycobacterium tuberculosis Conserved protein 0.0431 0.1237 0.5
Schistosoma mansoni Fxna peptidase (M28 family) 0.0431 0.1237 0.1237
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.2706 1 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.1237 0.1237
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.2706 1 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.1237 0.1237
Onchocerca volvulus Glutaminyl cyclase homolog 0.2706 1 1
Onchocerca volvulus 0.0431 0.1237 0.1237
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0431 0.1237 0.5
Leishmania major glutaminyl cyclase, putative 0.0431 0.1237 0.5
Loa Loa (eye worm) leucyl aminopeptidase 0.0431 0.1237 0.1237
Onchocerca volvulus Fxna peptidase homolog 0.0431 0.1237 0.1237
Loa Loa (eye worm) hypothetical protein 0.0431 0.1237 0.1237

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 238 nM Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting analysis ChEMBL. 24494745
Ki (binding) = 60700 nM Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 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.
 
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

No literature references available for this target.

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