Detailed information for compound 324634

Basic information

Technical information
  • TDR Targets ID: 324634
  • Name: methyl 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]o ct-3-ene-4-carboxylate
  • MW: 386.248 | Formula: C15H15IO2S
  • H donors: 0 H acceptors: 1 LogP: 3.55 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=C(CC2SC1CC2)c1ccc(cc1)I
  • InChi: 1S/C15H15IO2S/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: FSVIUGSBUWZZTL-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(4-iodophenyl)-8-thiabicyclo[3.2.1]oct-3-ene-4-carboxylic acid methyl ester

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
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 3 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 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
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
Onchocerca volvulus 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_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
Schistosoma mansoni sodium/chloride dependent transporter 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
Loa Loa (eye worm) hypothetical 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
Brugia malayi Sodium:neurotransmitter symporter family 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
Loa Loa (eye worm) norepinephrine 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
Treponema pallidum sodium- and 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
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
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
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 595 aa 20.2 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 545 aa 36.0 %
Plasmodium vivax hypothetical protein, conserved Transporter   620 aa 671 aa 20.6 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 552 aa 40.2 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 550 aa 42.2 %
Onchocerca volvulus Serotonin transporter   630 aa 589 aa 26.5 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 604 aa 35.1 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Transporter   620 aa 509 aa 39.7 %
Echinococcus multilocularis sodium and chloride dependent glycine Serotonin transporter   630 aa 584 aa 40.9 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 531 aa 42.6 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 573 aa 31.8 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 505 aa 28.7 %
Brugia malayi Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 574 aa 31.4 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 574 aa 31.7 %
Echinococcus granulosus sodium and chloride dependent glycine Serotonin transporter   630 aa 584 aa 40.9 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Transporter   620 aa 564 aa 39.2 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Serotonin transporter   630 aa 569 aa 50.1 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Serotonin transporter   630 aa 638 aa 24.8 %
Neospora caninum sodium-dependent transporter, putative Serotonin transporter   630 aa 544 aa 27.2 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 3 620 aa 579 aa 33.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0062 0.1127 0.1127
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0062 0.1127 0.1127
Echinococcus granulosus sodium and chloride dependent glycine 0.0062 0.1127 0.1127
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0062 0.1127 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.1127 0.1127
Echinococcus granulosus serotonin transporter 0.0365 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.1127 0.1127
Loa Loa (eye worm) norepinephrine transporter 0.0365 1 1
Plasmodium falciparum amino acid transporter, putative 0.0062 0.1127 0.5
Echinococcus multilocularis serotonin transporter 0.0365 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.1127 0.1127
Echinococcus granulosus sodium and chloride dependent glycine 0.0062 0.1127 0.1127
Loa Loa (eye worm) hypothetical protein 0.0062 0.1127 0.1127
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0062 0.1127 0.1127
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0062 0.1127 0.5
Schistosoma mansoni sodium-dependent amino acid transporter 0.0062 0.1127 0.1127
Mycobacterium tuberculosis Carboxylesterase LipT 0.0023 0 0.5
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0062 0.1127 0.1127
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0062 0.1127 0.1127
Echinococcus granulosus acetylcholinesterase 0.0139 0.3381 0.3381
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0062 0.1127 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0365 1 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0062 0.1127 0.1127
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.1127 0.1127
Plasmodium vivax hypothetical protein, conserved 0.0062 0.1127 0.5
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0062 0.1127 0.1127
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.3381 0.3381
Onchocerca volvulus 0.0062 0.1127 0.1127
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0062 0.1127 0.1127
Onchocerca volvulus 0.0062 0.1127 0.1127
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.3381 0.3381
Loa Loa (eye worm) acetylcholinesterase 1 0.0139 0.3381 0.3381
Plasmodium vivax amine transporter, putative 0.0062 0.1127 0.5
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0062 0.1127 0.1127
Toxoplasma gondii hypothetical protein 0.0062 0.1127 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0062 0.1127 0.1127
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0365 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0062 0.1127 0.1127
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0062 0.1127 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0139 0.3381 0.3381
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0062 0.1127 0.1127
Loa Loa (eye worm) serotonin transporter b 0.0365 1 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0062 0.1127 0.1127
Loa Loa (eye worm) hypothetical protein 0.0365 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0139 0.3381 0.3381
Mycobacterium ulcerans carboxylesterase, LipT 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0365 1 1
Echinococcus multilocularis acetylcholinesterase 0.0139 0.3381 0.3381
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0062 0.1127 0.1127
Brugia malayi Carboxylesterase family protein 0.0139 0.3381 0.3381
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0062 0.1127 0.1127
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0062 0.1127 0.1127
Schistosoma mansoni sodium/chloride dependent transporter 0.0365 1 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0365 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0062 0.1127 0.1127
Schistosoma mansoni sodium/chloride dependent transporter 0.0062 0.1127 0.1127
Brugia malayi hypothetical protein 0.0062 0.1127 0.1127
Onchocerca volvulus 0.0062 0.1127 0.1127
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0062 0.1127 0.1127
Loa Loa (eye worm) carboxylesterase 0.0139 0.3381 0.3381
Echinococcus granulosus acetylcholinesterase 0.0139 0.3381 0.3381
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0062 0.1127 0.1127
Brugia malayi Carboxylesterase family protein 0.0139 0.3381 0.3381
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0062 0.1127 0.1127
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0062 0.1127 0.1127
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0062 0.1127 0.1127
Plasmodium falciparum transporter, putative 0.0062 0.1127 0.5
Toxoplasma gondii hypothetical protein 0.0062 0.1127 0.5
Echinococcus multilocularis acetylcholinesterase 0.0139 0.3381 0.3381
Loa Loa (eye worm) hypothetical protein 0.0062 0.1127 0.1127
Trichomonas vaginalis spcc417.12 protein, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0365 1 1
Echinococcus granulosus carboxylesterase 5A 0.0139 0.3381 0.3381
Echinococcus multilocularis sodium and chloride dependent glycine 0.0062 0.1127 0.1127
Loa Loa (eye worm) hypothetical protein 0.0062 0.1127 0.1127
Onchocerca volvulus 0.0365 1 1
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0062 0.1127 0.1127

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.7 nM Inhibition of [3H]-WIN- 35,428 binding to human dopamine transporter (hDAT) ChEMBL. 15546718
IC50 (binding) = 6.7 nM Displacement of [3H]WIN 35428 from DAT in rhesus monkey caudate-putamen ChEMBL. 17070057
IC50 (binding) = 6.7 nM Inhibition of [3H]-WIN- 35,428 binding to human dopamine transporter (hDAT) ChEMBL. 15546718
IC50 (binding) = 6.7 nM Displacement of [3H]WIN 35428 from DAT in rhesus monkey caudate-putamen ChEMBL. 17070057
IC50 (binding) > 8 uM Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen ChEMBL. 17070057
IC50 (binding) > 8 uM Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen ChEMBL. 17070057
IC50 (binding) = 8.7 uM Inhibition of [3H]-citalopram binding to human serotonin transporter (hSERT) ChEMBL. 15546718
IC50 (binding) = 8.7 uM Inhibition of [3H]-citalopram binding to human serotonin transporter (hSERT) ChEMBL. 15546718
Ratio (binding) = 1300 Ratio of serotonin and dopamine transporter inhibition ChEMBL. 15546718
Ratio IC50 (binding) > 1300 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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