Detailed information for compound 172418

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.284 | Formula: C18H23FINO2
  • H donors: 0 H acceptors: 1 LogP: 3.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCCCOC(=O)C1C2CCC(N2C)CC1c1ccc(cc1)I
  • InChi: 1S/C18H23FINO2/c1-21-14-7-8-16(21)17(18(22)23-10-2-9-19)15(11-14)12-3-5-13(20)6-4-12/h3-6,14-17H,2,7-11H2,1H3
  • InChiKey: ZGXAYJRDGRNZLT-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 Norepinephrine 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
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing 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
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
Schistosoma japonicum Sodium-dependent dopamine 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) 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 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
Loa Loa (eye worm) solute carrier family 6 member 4 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) 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) 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
Schistosoma mansoni norepinephrine/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 mansoni sodium/chloride dependent 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

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 Norepinephrine transporter   597 aa 529 aa 41.6 %
Loa Loa (eye worm) hypothetical protein Norepinephrine transporter   597 aa 551 aa 25.0 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 579 aa 35.1 %
Brugia malayi Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 581 aa 34.6 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Norepinephrine transporter   597 aa 551 aa 47.4 %
Onchocerca volvulus Transmembrane protein 120 homolog Norepinephrine transporter   597 aa 577 aa 34.0 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 508 aa 32.7 %
Onchocerca volvulus Norepinephrine transporter   597 aa 570 aa 38.6 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Norepinephrine transporter   597 aa 549 aa 41.9 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Norepinephrine transporter   597 aa 569 aa 24.8 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 595 aa 34.0 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Norepinephrine transporter   597 aa 545 aa 41.7 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 522 aa 22.0 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 534 aa 41.0 %
Onchocerca volvulus Norepinephrine transporter   597 aa 548 aa 24.8 %
Plasmodium vivax amine transporter, putative Norepinephrine transporter   597 aa 483 aa 21.1 %
Neospora caninum sodium-dependent transporter, putative Norepinephrine transporter   597 aa 507 aa 30.4 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Norepinephrine transporter   597 aa 501 aa 39.7 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative Norepinephrine transporter   597 aa 579 aa 22.1 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Onchocerca volvulus Norepinephrine transporter   597 aa 540 aa 46.3 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Norepinephrine transporter   597 aa 513 aa 38.4 %
Plasmodium yoelii hypothetical protein Norepinephrine transporter   597 aa 478 aa 19.7 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.5 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.0 %
Onchocerca volvulus Norepinephrine transporter   597 aa 554 aa 38.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0386 1 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0386 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0386 1 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0386 1 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0386 1 1
Brugia malayi Isocitrate dehydrogenase 0.0386 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0386 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0386 1 0.5
Onchocerca volvulus 0.0292 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0386 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0386 1 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0386 1 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0386 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0386 1 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0386 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0386 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0386 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0386 1 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0386 1 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0386 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.54 nM Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal homogenate ChEMBL. 11714608
Ki (binding) = 1.54 nM Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal homogenate ChEMBL. 11714608
Ki (binding) = 1.65 nM Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral cortical homogenate ChEMBL. 11714608
Ki (binding) = 1.65 nM Ability to displace [3H]- paroxetine from Serotonin transporter in rat cerebral cortical homogenate ChEMBL. 11714608
Ki (binding) = 173 nM Ability to displace [3H]- nisoxetin from Norepinephrine transporter in rat cerebral cortical homogenate ChEMBL. 11714608
Ki (binding) = 173 nM Ability to displace [3H]- nisoxetin from Norepinephrine transporter in rat cerebral cortical homogenate ChEMBL. 11714608
Selectivity ratio (binding) = 1.1 Selectivity for DAT determined as ratio of binding affinity for SERT to that for DAT ChEMBL. 11714608
Selectivity ratio (binding) = 112 Selectivity for DAT determined as ratio of binding affinity for NET to that for DAT ChEMBL. 11714608

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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