Detailed information for compound 225698

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.62 | Formula: C27H32N2O2S
  • H donors: 2 H acceptors: 1 LogP: 5.93 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H](CN1CC[C@H](C[C@@H]1C)c1cc2c(s1)cccc2C)COc1cccc2c1cc([nH]2)C
  • InChi: 1S/C27H32N2O2S/c1-17-6-4-9-26-22(17)14-27(32-26)20-10-11-29(19(3)13-20)15-21(30)16-31-25-8-5-7-24-23(25)12-18(2)28-24/h4-9,12,14,19-21,28,30H,10-11,13,15-16H2,1-3H3/t19-,20+,21-/m0/s1
  • InChiKey: ZRZHPXBPYCNVBE-HBMCJLEFSA-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 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled 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
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
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_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) norepinephrine 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 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 biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
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
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 IPR000175,Sodium:neurotransmitter symporter,domain-containing 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
Treponema pallidum sodium- and chloride- dependent 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
Loa Loa (eye worm) hypothetical protein 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
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Sodium-dependent noradrenaline 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
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 509 aa 28.3 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 31.8 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 582 aa 35.2 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Serotonin transporter   630 aa 638 aa 25.1 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 585 aa 34.2 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 552 aa 41.5 %
Echinococcus granulosus sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 581 aa 40.1 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Serotonin transporter   630 aa 629 aa 47.1 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 571 aa 31.2 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 605 aa 37.7 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Echinococcus multilocularis sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Serotonin transporter   630 aa 520 aa 36.2 %
Brugia malayi Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 30.9 %
Onchocerca volvulus Serotonin transporter   630 aa 611 aa 26.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi hypothetical protein, conserved 0.0128 0.0699 0.5
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0128 0.0699 0.0699
Leishmania major carnitine/choline acetyltransferase, putative 0.0128 0.0699 0.5
Loa Loa (eye worm) hypothetical protein 0.015 0.0985 0.0985
Trypanosoma brucei hypothetical protein, conserved 0.0128 0.0699 0.5
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0128 0.0699 0.0699
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0128 0.0699 0.5
Loa Loa (eye worm) hypothetical protein 0.015 0.0985 0.0985
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0128 0.0699 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0128 0.0699 0.5
Onchocerca volvulus 0.0128 0.0699 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0128 0.0699 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0128 0.0699 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.015 0.0985 0.0985
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0128 0.0699 0.0699
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0128 0.0699 0.0699
Loa Loa (eye worm) hypothetical protein 0.0128 0.0699 0.0699
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0128 0.0699 0.0699
Echinococcus granulosus choline O acetyltransferase 0.0854 1 1
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0128 0.0699 0.5
Echinococcus multilocularis serotonin receptor 0.015 0.0985 0.0985
Trypanosoma cruzi hypothetical protein, conserved 0.0128 0.0699 0.5
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0128 0.0699 0.0699
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0128 0.0699 0.0699
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0128 0.0699 0.5
Onchocerca volvulus 0.0128 0.0699 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0128 0.0699 0.5
Loa Loa (eye worm) choline O-acetyltransferase 0.0854 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0128 0.0699 0.5
Schistosoma mansoni choline o-acyltransferase 0.0854 1 1
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0128 0.0699 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0128 0.0699 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0128 0.0699 0.5
Onchocerca volvulus 0.0128 0.0699 1
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0128 0.0699 0.5
Leishmania major carnitine palmitoyltransferase-like protein 0.0128 0.0699 0.5
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0128 0.0699 0.0699
Onchocerca volvulus 0.0128 0.0699 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.015 0.0985 0.0985
Loa Loa (eye worm) hypothetical protein 0.0854 1 1
Brugia malayi Choline O-acetyltransferase 0.0854 1 1
Echinococcus multilocularis choline O acetyltransferase 0.0854 1 1
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0128 0.0699 0.5
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0128 0.0699 0.0699
Echinococcus multilocularis serotonin receptor 0.015 0.0985 0.0985
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0128 0.0699 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0128 0.0699 0.5
Schistosoma mansoni choline o-acyltransferase 0.0128 0.0699 0.0699

Activities

Activity type Activity value Assay description Source Reference
Emax (functional) = 6.32 % Maximal stimulation of expressed human 5-hydroxytryptamine 1A receptor assayed by [35S]-GTP-gammaS, binding ChEMBL. 14592479
Emax (functional) = 6.32 % Maximal stimulation of expressed human 5-hydroxytryptamine 1A receptor assayed by [35S]-GTP-gammaS, binding ChEMBL. 14592479
Ki (binding) = 0.62 nM Affinity at the 5-HT reuptake site labeled with [3H]-paroxetine using rat frontal cortex membranes ChEMBL. 14592479
Ki (binding) = 0.62 nM Affinity at the 5-HT reuptake site labeled with [3H]-paroxetine using rat frontal cortex membranes ChEMBL. 14592479
Ki (binding) = 10.52 nM Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]-8-OH-DPAT as radioligand ChEMBL. 14592479
Ki (binding) = 10.52 nM Binding affinity towards 5-hydroxytryptamine 1A receptor in human using [3H]-8-OH-DPAT as radioligand ChEMBL. 14592479

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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