Detailed information for compound 422761

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.263 | Formula: C15H17BrO2S
  • H donors: 0 H acceptors: 1 LogP: 3.93 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@H]1C2CCC(S2)C[C@H]1c1ccc(cc1)Br
  • InChi: 1S/C15H17BrO2S/c1-18-15(17)14-12(8-11-6-7-13(14)19-11)9-2-4-10(16)5-3-9/h2-5,11-14H,6-8H2,1H3/t11?,12-,13?,14-/m0/s1
  • InChiKey: RARSABFRLWAEFW-YIOUJQMASA-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
Macaca mulatta Transporter Starlite/ChEMBL References
Macaca mulatta Serotonin transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus 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
Schistosoma mansoni norepinephrine/norepinephrine 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
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 granulosus serotonin 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
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 japonicum Sodium-dependent dopamine transporter, putative 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 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) hypothetical protein 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
Echinococcus multilocularis serotonin 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
Treponema pallidum sodium- and chloride- dependent 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
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
Neospora caninum sodium-dependent transporter, putative Serotonin transporter   630 aa 544 aa 27.2 %
Echinococcus multilocularis sodium and chloride dependent glycine Serotonin transporter   630 aa 584 aa 40.9 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 505 aa 28.7 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Serotonin transporter   630 aa 638 aa 24.8 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 531 aa 42.6 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Transporter   620 aa 564 aa 39.2 %
Echinococcus granulosus sodium and chloride dependent glycine Serotonin transporter   630 aa 584 aa 40.9 %
Plasmodium vivax hypothetical protein, conserved Transporter   620 aa 671 aa 20.6 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 545 aa 36.0 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 595 aa 20.2 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 574 aa 31.7 %
Brugia malayi Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 574 aa 31.4 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Serotonin transporter   630 aa 569 aa 50.1 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 550 aa 42.2 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Transporter   620 aa 509 aa 39.7 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 552 aa 40.2 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 604 aa 35.1 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 573 aa 31.8 %
Onchocerca volvulus Serotonin transporter   630 aa 589 aa 26.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0182 0.2844 0.2844
Echinococcus granulosus potassium voltage gated channel protein 0.0533 1 1
Loa Loa (eye worm) serotonin transporter b 0.0182 0.2844 0.2844
Treponema pallidum sodium- and chloride- dependent transporter 0.0182 0.2844 0.5
Onchocerca volvulus 0.0182 0.2844 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.2844 0.2844
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0509 0.9524 0.9524
Echinococcus granulosus serotonin transporter 0.0182 0.2844 0.2844
Loa Loa (eye worm) hypothetical protein 0.0533 1 1
Loa Loa (eye worm) norepinephrine transporter 0.0182 0.2844 0.2844
Schistosoma mansoni voltage-gated potassium channel 0.0533 1 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.2844 0.2844
Echinococcus multilocularis potassium voltage gated channel protein 0.0533 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0533 1 1
Echinococcus multilocularis serotonin transporter 0.0182 0.2844 0.2844
Loa Loa (eye worm) hypothetical protein 0.0182 0.2844 0.2844
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0182 0.2844 0.2844
Loa Loa (eye worm) solute carrier family 6 member 4 0.0182 0.2844 0.2844
Schistosoma mansoni sodium/chloride dependent transporter 0.0182 0.2844 0.2844
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0533 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 nM Displacement of [3H]WIN 35428 from DAT in rhesus monkey caudate-putamen ChEMBL. 17070057
IC50 (binding) = 6 nM Displacement of [3H]WIN 35428 from DAT in rhesus monkey caudate-putamen ChEMBL. 17070057
IC50 (binding) = 342 nM Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen ChEMBL. 17070057
IC50 (binding) = 342 nM Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen ChEMBL. 17070057
Ratio IC50 (binding) = 57 Selectivity for rhesus monkey DAT over rhesus monkey SERT ChEMBL. 17070057

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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