Detailed information for compound 1818032

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.488 | Formula: C25H27NO
  • H donors: 1 H acceptors: 0 LogP: 5.28 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CCN[C@@H]1CO[C@@H](C1)C(c1ccccc1)c1ccccc1
  • InChi: 1S/C25H27NO/c1-4-10-20(11-5-1)16-17-26-23-18-24(27-19-23)25(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-26H,16-19H2/t23-,24-/m0/s1
  • InChiKey: RGYZGJKKKYQJQI-ZEQRLZLVSA-N  


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 Serotonin transporter Starlite/ChEMBL References
Rattus norvegicus Transporter 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
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 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
Brugia malayi Sodium:neurotransmitter symporter family 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
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
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
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative 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 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
Treponema pallidum sodium- and chloride- dependent transporter 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) 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
Echinococcus multilocularis serotonin 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
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
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Serotonin transporter   630 aa 520 aa 36.2 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 509 aa 28.3 %
Onchocerca volvulus Transporter   617 aa 586 aa 37.4 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Echinococcus granulosus sodium and chloride dependent glycine Transporter   617 aa 507 aa 38.9 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 605 aa 37.7 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Transporter   617 aa 522 aa 22.0 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 582 aa 35.2 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 571 aa 31.2 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Dopamine transporter   619 aa 604 aa 37.9 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 31.8 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 585 aa 34.2 %
Onchocerca volvulus Serotonin transporter   630 aa 611 aa 26.4 %
Echinococcus granulosus sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Serotonin transporter   630 aa 629 aa 47.1 %
Neospora caninum sodium-dependent transporter, putative Dopamine transporter   619 aa 498 aa 32.3 %
Plasmodium falciparum transporter, putative Transporter   617 aa 497 aa 21.5 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 552 aa 41.5 %
Brugia malayi Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 30.9 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 581 aa 40.1 %
Echinococcus multilocularis sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Serotonin transporter   630 aa 638 aa 25.1 %
Echinococcus multilocularis sodium and chloride dependent glycine Transporter   617 aa 507 aa 38.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0258 0.0796 0.0701
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.0939 0.0939
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.1949 0.8005 0.7924
Echinococcus multilocularis cyclin dependent kinase 1 0.0242 0.0724 0.0344
Trichomonas vaginalis CMGC family protein kinase 0.0242 0.0724 0.0704
Trypanosoma cruzi cdc2-related kinase 1 0.0242 0.0724 1
Giardia lamblia Kinase, CMGC CDK 0.0242 0.0724 0.0434
Loa Loa (eye worm) CAMK/PIM protein kinase 0.2417 1 1
Echinococcus multilocularis cyclin dependent kinase 0.0242 0.0724 0.0344
Echinococcus granulosus c-Jun N-terminal kinases 0.0258 0.0796 0.0418
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.1949 0.8005 0.8005
Trichomonas vaginalis CAMK family protein kinase 0.1949 0.8005 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.0939 0.0939
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0242 0.0724 1
Echinococcus granulosus cyclin dependent kinase 5 0.0242 0.0724 0.0344
Brugia malayi Stress-activated protein kinase jnk-1 0.0258 0.0796 0.0418
Trypanosoma cruzi cdc2-related kinase 3 0.0242 0.0724 1
Trichomonas vaginalis cyclin A, putative 0.0164 0.0394 0.0283
Echinococcus multilocularis serotonin transporter 0.0292 0.0939 0.0568
Loa Loa (eye worm) hypothetical protein 0.0292 0.0939 0.0846
Plasmodium falciparum protein kinase 5 0.0242 0.0724 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.0939 0.0846
Loa Loa (eye worm) hypothetical protein 0.0292 0.0939 0.0846
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0242 0.0724 0.0628
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0242 0.0724 0.0344
Loa Loa (eye worm) TTK protein kinase 0.1949 0.8005 0.7985
Brugia malayi Protein kinase domain containing protein 0.1949 0.8005 0.7924
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.0939 0.0846
Schistosoma mansoni serine/threonine protein kinase 0.0242 0.0724 0.0724
Trichomonas vaginalis cyclin B, putative 0.0164 0.0394 0.0283
Schistosoma mansoni serine/threonine protein kinase 0.2417 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0258 0.0796 0.0796
Trichomonas vaginalis cyclins, putative 0.0164 0.0394 0.0283
Brugia malayi Serine/threonine-protein kinase Pim-3 0.2417 1 1
Echinococcus granulosus cyclin dependent kinase 1 0.0242 0.0724 0.0344
Echinococcus granulosus cyclin dependent kinase 0.0242 0.0724 0.0344
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.2417 1 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.0394 0.0295
Loa Loa (eye worm) hypothetical protein 0.0292 0.0939 0.0846
Trypanosoma brucei cdc2-related kinase 3 0.0242 0.0724 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.2417 1 1
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.2417 1 1
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0258 0.0796 0.0418
Plasmodium vivax protein kinase Crk2 0.0242 0.0724 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0.0939 0.5
Trichomonas vaginalis cyclins, putative 0.0164 0.0394 0.0283
Trypanosoma cruzi cdc2-related kinase 1 0.0242 0.0724 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0242 0.0724 0.0628
Schistosoma mansoni serine/threonine protein kinase 0.0242 0.0724 0.0724
Trichomonas vaginalis CAMK family protein kinase 0.1949 0.8005 1
Loa Loa (eye worm) hypothetical protein 0.0219 0.063 0.0533
Trypanosoma brucei cdc2-related kinase 1 0.0242 0.0724 1
Brugia malayi Protein kinase domain containing protein 0.0242 0.0724 0.0344
Trichomonas vaginalis cyclin B, putative 0.0164 0.0394 0.0283
Onchocerca volvulus 0.0292 0.0939 0.0568
Echinococcus multilocularis cyclin dependent kinase 1 0.0242 0.0724 0.0344
Echinococcus multilocularis cyclin dependent kinase 5 0.0242 0.0724 0.0344
Trichomonas vaginalis cyclins, putative 0.0164 0.0394 0.0283
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0242 0.0724 1
Giardia lamblia Kinase, CMGC CDK 0.0242 0.0724 0.0434
Trypanosoma cruzi cdc2-related kinase 3 0.0242 0.0724 1
Trichomonas vaginalis cyclins, putative 0.0164 0.0394 0.0283
Trichomonas vaginalis cyclin B, putative 0.0164 0.0394 0.0283
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.1949 0.8005 0.7924
Trichomonas vaginalis CMGC family protein kinase 0.0242 0.0724 0.0704
Loa Loa (eye worm) hypothetical protein 0.0164 0.0394 0.0295
Entamoeba histolytica cell division protein kinase 2, putative 0.0242 0.0724 1
Trichomonas vaginalis cyclin B, putative 0.0164 0.0394 0.0283
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.2417 1 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0242 0.0724 0.5
Giardia lamblia Kinase, TTK 0.1949 0.8005 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.0939 0.0568
Echinococcus granulosus serotonin transporter 0.0292 0.0939 0.0568
Trichomonas vaginalis CMGC family protein kinase 0.0242 0.0724 0.0704
Schistosoma mansoni cyclin B 0.0164 0.0394 0.0394
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0242 0.0724 0.0628
Entamoeba histolytica cell division protein kinase 2, putative 0.0242 0.0724 1
Brugia malayi cell division control protein 2 homolog 0.0242 0.0724 0.0344
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.1949 0.8005 0.7924
Loa Loa (eye worm) serotonin transporter b 0.0292 0.0939 0.0846

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 427 nM Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins ChEMBL. 24315194
Ki (binding) = 642 nM Displacement of [3H]-dopamine from rat striatum DAT after 5 mins ChEMBL. 24315194
Ki (binding) = 2046 nM Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins ChEMBL. 24315194

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

No literature references available for this target.

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