Detailed information for compound 327185

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 278.342 | Formula: C15H15FO2S
  • H donors: 0 H acceptors: 1 LogP: 3 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=C(CC2SC1CC2)c1ccc(cc1)F
  • InChi: 1S/C15H15FO2S/c1-18-15(17)14-12(8-11-6-7-13(14)19-11)9-2-4-10(16)5-3-9/h2-5,11,13H,6-8H2,1H3
  • InChiKey: FLHXBXVOIUXMRL-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
Macaca mulatta Transporter Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing 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 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) 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
Loa Loa (eye worm) hypothetical 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
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter 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 mansoni sodium/chloride dependent transporter 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
Schistosoma mansoni norepinephrine/norepinephrine 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
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
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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Transporter   620 aa 578 aa 32.9 %
Echinococcus granulosus sodium and chloride dependent glycine Transporter   620 aa 595 aa 41.2 %
Schistosoma mansoni sodium/chloride dependent transporter Transporter   620 aa 566 aa 40.1 %
Onchocerca volvulus Transporter   620 aa 615 aa 24.6 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Transporter   620 aa 600 aa 45.2 %
Neospora caninum sodium-dependent transporter, putative Transporter   620 aa 501 aa 31.1 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Transporter   620 aa 564 aa 39.2 %
Plasmodium vivax hypothetical protein, conserved Transporter   620 aa 671 aa 20.6 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 3 620 aa 579 aa 33.2 %
Onchocerca volvulus Transmembrane protein 120 homolog Transporter   620 aa 578 aa 33.2 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Transporter   620 aa 530 aa 30.4 %
Schistosoma mansoni sodium/chloride dependent transporter Transporter   620 aa 598 aa 39.0 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Transporter   620 aa 592 aa 31.9 %
Echinococcus multilocularis sodium and chloride dependent glycine Transporter   620 aa 595 aa 41.2 %
Brugia malayi Sodium:neurotransmitter symporter family protein Transporter   620 aa 578 aa 32.9 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Transporter   620 aa 509 aa 39.7 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Transporter   620 aa 581 aa 24.3 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Transporter   620 aa 569 aa 39.2 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Transporter   620 aa 531 aa 35.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.2152 1 1
Loa Loa (eye worm) hypothetical protein 0.0485 0.1378 0.1378
Onchocerca volvulus 0.0219 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0485 0.1378 0.1378
Treponema pallidum sodium- and chloride- dependent transporter 0.0219 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0485 0.1378 0.1378
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.2152 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0485 0.1378 0.1378
Loa Loa (eye worm) hypothetical protein 0.2152 1 1
Echinococcus granulosus carboxylesterase 5A 0.0485 0.1378 0.1378
Echinococcus granulosus acetylcholinesterase 0.0485 0.1378 0.1378
Echinococcus multilocularis hormone sensitive lipase 0.2152 1 1
Echinococcus granulosus acetylcholinesterase 0.0485 0.1378 0.1378
Loa Loa (eye worm) carboxylesterase 0.0485 0.1378 0.1378
Echinococcus multilocularis carboxylesterase 5A 0.0485 0.1378 0.1378
Brugia malayi Carboxylesterase family protein 0.0485 0.1378 1
Brugia malayi Carboxylesterase family protein 0.0485 0.1378 1
Echinococcus multilocularis acetylcholinesterase 0.0485 0.1378 0.1378
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.2152 1 1
Loa Loa (eye worm) hypothetical protein 0.0485 0.1378 0.1378

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 220 nM Inhibition of [3H]-WIN- 35,428 binding to human dopamine transporter (hDAT) ChEMBL. 15546718
IC50 (binding) = 220 nM Displacement of [3H]WIN 35428 from DAT in rhesus monkey caudate-putamen ChEMBL. 17070057
IC50 (binding) = 220 nM Inhibition of [3H]-WIN- 35,428 binding to human dopamine transporter (hDAT) ChEMBL. 15546718
IC50 (binding) = 220 nM Displacement of [3H]WIN 35428 from DAT in rhesus monkey caudate-putamen ChEMBL. 17070057
IC50 (binding) = 28 uM Inhibition of [3H]-citalopram binding to human serotonin transporter (hSERT) ChEMBL. 15546718
IC50 (binding) = 28 uM Inhibition of [3H]-citalopram binding to human serotonin transporter (hSERT) ChEMBL. 15546718
IC50 (binding) > 30 uM Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen ChEMBL. 17070057
IC50 (binding) > 30 uM Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen ChEMBL. 17070057
Ratio (binding) = 130 Ratio of serotonin and dopamine transporter inhibition ChEMBL. 15546718
Ratio IC50 (binding) > 127 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

2 literature references were collected for this gene.

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