Detailed information for compound 1817298

Basic information

Technical information
  • TDR Targets ID: 1817298
  • Name: (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8,8-di methyl-8-azoniabicyclo[3.2.1]octane iodide
  • MW: 485.349 | Formula: C22H26F2INO
  • H donors: 0 H acceptors: 0 LogP: 5.56 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C.[I-]
  • InChi: 1S/C22H26F2NO.HI/c1-25(2)19-11-12-20(25)14-21(13-19)26-22(15-3-7-17(23)8-4-15)16-5-9-18(24)10-6-16;/h3-10,19-22H,11-14H2,1-2H3;1H/q+1;/p-1/t19-,20+,21+;
  • InChiKey: QVLWORPSNMYKIE-QYESKELBSA-M  


Substructure search Similarity search

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 Muscarinic acetylcholine receptor M1 Starlite/ChEMBL References
Rattus norvegicus Dopamine transporter 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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus 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 japonicum Sodium-dependent dopamine transporter, putative 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) serotonin transporter b 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
Echinococcus granulosus serotonin transporter 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 mansoni sodium/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
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
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
Loa Loa (eye worm) hypothetical protein 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) norepinephrine transporter 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
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Schistosoma mansoni sodium/chloride dependent transporter Dopamine transporter   619 aa 558 aa 41.8 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Dopamine transporter   619 aa 551 aa 39.9 %
Neospora caninum sodium-dependent transporter, putative Dopamine transporter   619 aa 498 aa 32.3 %
Onchocerca volvulus Transmembrane protein 120 homolog Dopamine transporter   619 aa 578 aa 32.9 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Muscarinic acetylcholine receptor M1   460 aa 462 aa 23.4 %
Brugia malayi Sodium:neurotransmitter symporter family protein Dopamine transporter   619 aa 578 aa 33.4 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Dopamine transporter   619 aa 599 aa 44.2 %
Echinococcus granulosus sodium and chloride dependent glycine Dopamine transporter   619 aa 594 aa 41.4 %
Loa Loa (eye worm) hypothetical protein Muscarinic acetylcholine receptor M1   460 aa 425 aa 22.1 %
Plasmodium vivax hypothetical protein, conserved Dopamine transporter   619 aa 657 aa 20.1 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Dopamine transporter   619 aa 509 aa 40.1 %
Echinococcus multilocularis sodium and chloride dependent glycine Dopamine transporter   619 aa 599 aa 41.9 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Dopamine transporter   619 aa 557 aa 23.9 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Dopamine transporter   619 aa 604 aa 37.9 %
Schistosoma mansoni sodium/chloride dependent transporter Dopamine transporter   619 aa 588 aa 40.3 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Dopamine transporter   619 aa 578 aa 32.9 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Dopamine transporter   619 aa 636 aa 31.8 %
Onchocerca volvulus Dopamine transporter   619 aa 612 aa 23.5 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Dopamine transporter   619 aa 522 aa 36.0 %
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M1   460 aa 463 aa 27.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Glutaminyl cyclase homolog 0.1326 1 1
Chlamydia trachomatis glycogen phosphorylase 0.1122 0.7602 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.1122 0.7602 1
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.1326 1 1
Brugia malayi carbohydrate phosphorylase 0.1122 0.7602 0.7602
Echinococcus granulosus glycogen phosphorylase 0.1122 0.7602 0.7348
Echinococcus granulosus glycogen phosphorylase 0.1122 0.7602 0.7348
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.1326 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.1122 0.7602 0.5
Schistosoma mansoni protein kinase 0.1232 0.8896 0.8883
Entamoeba histolytica glycogen phosphorylase, putative 0.1122 0.7602 1
Giardia lamblia Glycogen phosphorylase 0.1122 0.7602 0.5
Echinococcus multilocularis glycogen phosphorylase 0.1122 0.7602 0.7348
Brugia malayi bone morphogenetic protein type 1 receptor 0.1231 0.8875 0.8875
Echinococcus granulosus Glycosyl transferase family 35 0.1122 0.7602 0.7348
Schistosoma mansoni glycogen phosphorylase 0.1122 0.7602 0.7573
Echinococcus multilocularis Glycosyl transferase, family 35 0.1122 0.7602 0.7348
Echinococcus granulosus TGF-beta receptor type-1 0.1232 0.8896 0.8779
Schistosoma mansoni protein kinase 0.0555 0.0937 0.0827
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase 0.1231 0.8875 0.8875
Loa Loa (eye worm) glycogen phosphorylase 0.1122 0.7602 0.7602
Trichomonas vaginalis glycogen phosphorylase, putative 0.1122 0.7602 0.5
Echinococcus multilocularis glycogen phosphorylase 0.1122 0.7602 0.7348
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0485 0.012 0.5
Schistosoma mansoni glycogen phosphorylase 0.1122 0.7602 0.7573
Loa Loa (eye worm) hypothetical protein 0.1326 1 1
Echinococcus multilocularis TGF beta receptor type 1 0.1232 0.8896 0.8779
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.1326 1 1
Echinococcus granulosus TGF beta receptor type 1 0.1232 0.8896 0.8779
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0485 0.012 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 38 % Compound was evaluated for binding to Norepinephrine Transporter (NET) using [3H]-desmethylimipramine as radioligand ChEMBL. 9435902
Inhibition (binding) = 79 % Compound is evaluated for binding to Serotonin transporter using [3H]-Citalopram as radioligand in rat brain ChEMBL. 9435902
Ki (binding) = 29.1 nM Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat ChEMBL. 9435902
Ki (binding) = 108 nM Displacement of [3H]-WIN- 35, 428 from the dopamine transporter in rat caudate putamen. ChEMBL. 9435902
Ki (binding) = 130 nM In vitro inhibition of dopamine uptake in rat tissue, was determined using [3H]-DAU as radioligand ChEMBL. 9435902

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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