Detailed information for compound 1566788

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.346 | Formula: C20H28INO2
  • H donors: 0 H acceptors: 1 LogP: 5.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1ccc(cc1I)[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)OC)N2C
  • InChi: 1S/C20H28INO2/c1-4-5-6-13-7-8-14(11-17(13)21)16-12-15-9-10-18(22(15)2)19(16)20(23)24-3/h7-8,11,15-16,18-19H,4-6,9-10,12H2,1-3H3/t15-,16+,18+,19-/m0/s1
  • InChiKey: FQPIVYZRQDXHIS-ISARSNTHSA-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
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
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
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
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 IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus 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 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
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
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 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 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
Loa Loa (eye worm) solute carrier family 6 member 4 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
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
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0021
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0019 0.0021 0.0021
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0019 0.0021 0.0084
Echinococcus granulosus serotonin transporter 0.0109 0.245 1
Brugia malayi nuclear hormone receptor 0.0383 0.9749 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0019 0.0021 0.0084
Plasmodium vivax hypothetical protein, conserved 0.0019 0.0021 0.5
Loa Loa (eye worm) serotonin transporter b 0.0109 0.245 0.2513
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0021
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0019 0.0021 0.0084
Loa Loa (eye worm) solute carrier family 6 member 4 0.0109 0.245 0.2513
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0021
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0019 0.0021 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.0019 0.0021 0.0084
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0019 0.0021 0.0021
Onchocerca volvulus 0.0019 0.0021 0.0021
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0019 0.0021 0.0084
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0019 0.0021 0.0021
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0109 0.245 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0021
Plasmodium falciparum transporter, putative 0.0019 0.0021 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0019 0.0021 0.0084
Toxoplasma gondii hypothetical protein 0.0019 0.0021 0.5
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0019 0.0021 0.0084
Loa Loa (eye worm) norepinephrine transporter 0.0109 0.245 0.2513
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0109 0.245 0.2513
Brugia malayi hypothetical protein 0.0019 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0109 0.245 0.2513
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0019 0.0021 0.5
Plasmodium falciparum amino acid transporter, putative 0.0019 0.0021 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0019 0.0021 0.0021
Echinococcus multilocularis sodium and chloride dependent glycine 0.0019 0.0021 0.0084
Loa Loa (eye worm) hypothetical protein 0.0374 0.9524 0.977
Onchocerca volvulus 0.0019 0.0021 0.0021
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0019 0.0021 0.0084
Loa Loa (eye worm) hypothetical protein 0.0109 0.245 0.2513
Schistosoma mansoni sodium/chloride dependent transporter 0.0019 0.0021 0.0084
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0019 0.0021 0.0021
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0019 0.0021 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.245 0.2513
Schistosoma mansoni sodium/chloride dependent transporter 0.0019 0.0021 0.0084
Onchocerca volvulus 0.0109 0.245 0.245
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0019 0.0021 0.0084
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0019 0.0021 0.0084
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0021
Onchocerca volvulus 0.0019 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0021
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0019 0.0021 0.0084
Echinococcus multilocularis serotonin transporter 0.0109 0.245 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0019 0.0021 0.0084
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0383 0.9749 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0109 0.245 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.0019 0.0021 0.0084
Schistosoma mansoni sodium-dependent amino acid transporter 0.0019 0.0021 0.0084
Plasmodium vivax amine transporter, putative 0.0019 0.0021 0.5
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0019 0.0021 0.0084
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0019 0.0021 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0019 0.0021 0.0084
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0019 0.0021 0.0084
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0019 0.0021 0.0021
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0019 0.0021 0.0084
Schistosoma mansoni sodium/chloride dependent transporter 0.0109 0.245 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0019 0.0021 0.0084
Toxoplasma gondii hypothetical protein 0.0019 0.0021 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.43 Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells ChEMBL. 22300887

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.