Detailed information for compound 513289

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.566 | Formula: C28H32N2O
  • H donors: 1 H acceptors: 1 LogP: 4.95 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H](c1ccccc1)CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1
  • InChi: 1S/C28H32N2O/c31-27(22-10-4-1-5-11-22)21-29-18-19-30-20-25(29)16-17-26(30)28(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25-28,31H,16-21H2/t25-,26-,27+/m0/s1
  • InChiKey: OWLHXXQEBCXCEF-GMQQYTKMSA-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 Dopamine transporter Starlite/ChEMBL References
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References
Rattus norvegicus Norepinephrine transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni norepinephrine/norepinephrine 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 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
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
Loa Loa (eye worm) solute carrier family 6 member 4 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 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) 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 granulosus serotonin transporter 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
Treponema pallidum sodium- and 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
Schistosoma japonicum Sodium-dependent noradrenaline 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 IPR000175,Sodium:neurotransmitter symporter,domain-containing 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
Brugia malayi Sodium:neurotransmitter symporter family 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
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 522 aa 22.0 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 579 aa 35.1 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.5 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Norepinephrine transporter   597 aa 545 aa 41.7 %
Brugia malayi Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 581 aa 34.6 %
Onchocerca volvulus Norepinephrine transporter   597 aa 540 aa 46.3 %
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 529 aa 42.0 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Norepinephrine transporter   597 aa 569 aa 24.8 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Norepinephrine transporter   597 aa 501 aa 39.7 %
Onchocerca volvulus Transmembrane protein 120 homolog Norepinephrine transporter   597 aa 577 aa 34.0 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Onchocerca volvulus Norepinephrine transporter   597 aa 554 aa 38.6 %
Onchocerca volvulus Norepinephrine transporter   597 aa 570 aa 38.6 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 595 aa 34.0 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 508 aa 32.7 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Norepinephrine transporter   597 aa 551 aa 47.4 %
Plasmodium yoelii hypothetical protein Norepinephrine transporter   597 aa 478 aa 19.7 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Norepinephrine transporter   597 aa 549 aa 41.9 %
Onchocerca volvulus Norepinephrine transporter   597 aa 548 aa 24.8 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Norepinephrine transporter   597 aa 513 aa 38.4 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Neospora caninum sodium-dependent transporter, putative Norepinephrine transporter   597 aa 507 aa 30.4 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative Norepinephrine transporter   597 aa 579 aa 22.1 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 534 aa 41.0 %
Plasmodium vivax amine transporter, putative Norepinephrine transporter   597 aa 483 aa 21.1 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 529 aa 41.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni thyroid hormone receptor 0.0158 0.3232 0.3718
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0041 0.0047
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0343 0.8694 0.8689
Plasmodium falciparum amino acid transporter, putative 0.005 0.0041 0.5
Schistosoma mansoni alkaline phosphatase 0.0343 0.8694 1
Echinococcus granulosus intestinal type alkaline phosphatase 0.0343 0.8694 0.8689
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.7199 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0877 0.1168
Brugia malayi hypothetical protein 0.005 0.0041 0.0057
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.7199 0.8281
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.0041 0.0047
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0343 0.8694 0.8689
Schistosoma mansoni thyroid hormone receptor 0.0158 0.3232 0.3718
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0387 1 1
Toxoplasma gondii hypothetical protein 0.005 0.0041 0.5
Schistosoma mansoni hypothetical protein 0.0054 0.0186 0.0214
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0041 0.0057
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0.7199 0.5
Plasmodium falciparum transporter, putative 0.005 0.0041 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 0.7199 1
Echinococcus granulosus alkaline phosphatase 0.0343 0.8694 0.8689
Schistosoma mansoni hypothetical protein 0.0091 0.1261 0.145
Brugia malayi hypothetical protein 0.0162 0.335 0.4653
Echinococcus granulosus survival motor neuron protein 1 0.0234 0.5492 0.5473
Loa Loa (eye worm) hypothetical protein 0.0292 0.7199 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.7199 0.8281
Brugia malayi Cache domain containing protein 0.0078 0.0877 0.1219
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0041 0.5
Loa Loa (eye worm) serotonin transporter b 0.0292 0.7199 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.7199 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.0041 0.0047
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0041 0.0047
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0041 0.0057
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0041 0.5
Loa Loa (eye worm) hypothetical protein 0.0234 0.5492 0.7614
Loa Loa (eye worm) hypoxia-induced factor 1 0.0149 0.298 0.4105
Echinococcus multilocularis alkaline phosphatase 0.0343 0.8694 0.8689
Schistosoma mansoni hypothetical protein 0.0133 0.2493 0.2868
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0343 0.8694 0.8689
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.7199 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0176 0.3773 0.3747
Loa Loa (eye worm) hypothetical protein 0.0162 0.335 0.4622
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0343 0.8694 0.8689
Plasmodium vivax hypothetical protein, conserved 0.005 0.0041 0.5
Onchocerca volvulus 0.0292 0.7199 1
Echinococcus granulosus serotonin transporter 0.0292 0.7199 0.7188
Toxoplasma gondii hypothetical protein 0.005 0.0041 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0041 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.005 0.0041 0.0047
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0041 0.0057
Echinococcus multilocularis thyroid hormone receptor alpha 0.0158 0.3232 0.3204
Brugia malayi hypothetical protein 0.0234 0.5492 0.7628
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0041 0.0047
Echinococcus multilocularis survival motor neuron protein 1 0.0234 0.5492 0.5473
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0133 0.2493 0.2462
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0041 0.0047
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.005 0.0041 0.0047
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.0041 0.0047
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.005 0.0041 0.0057
Schistosoma mansoni serine-rich repeat protein 0.0091 0.1261 0.145
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0169 0.3561 0.4095
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0343 0.8694 0.8689
Schistosoma mansoni alkaline phosphatase 0.0343 0.8694 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.7199 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.005 0.0041 0.0047
Schistosoma mansoni sodium-dependent amino acid transporter 0.005 0.0041 0.0047
Echinococcus granulosus voltage dependent calcium channel subunit 0.0176 0.3773 0.3747
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0085 0.109 0.1253
Schistosoma mansoni hypothetical protein 0.0178 0.3834 0.441
Plasmodium vivax amine transporter, putative 0.005 0.0041 0.5
Echinococcus multilocularis serotonin transporter 0.0292 0.7199 0.7188
Brugia malayi hypoxia-induced factor 1 0.0149 0.298 0.4139
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0133 0.2493 0.2462
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.005 0.0041 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 266 nM Inhibition of [3H]dopamine uptake in DAT in rat striatum ChEMBL. 18249549
Ki (binding) = 266 nM Inhibition of [3H]dopamine uptake in DAT in rat striatum ChEMBL. 18249549
Ki (binding) = 1039 nM Displacement of [3H]WIN from DAT in rat striatum ChEMBL. 18249549
Ki (binding) = 1039 nM Displacement of [3H]WIN from DAT in rat striatum ChEMBL. 18249549
Ki (binding) = 1730 nM Inhibition of [3H]NE uptake in NET in rat cerebral cortex ChEMBL. 18249549
Ki (binding) = 1730 nM Inhibition of [3H]NE uptake in NET in rat cerebral cortex ChEMBL. 18249549
Ki (binding) = 9508 nM Inhibition of [3H]5HT uptake in SERT in rat cerebral cortex ChEMBL. 18249549
Ki (binding) = 9508 nM Inhibition of [3H]5HT uptake in SERT in rat cerebral cortex ChEMBL. 18249549
Ratio Ki (binding) = 0.25 Ratio of [3H]DA uptake to [3H]WIN binding to DAT in rat brain ChEMBL. 18249549
Ratio Ki (binding) = 0.25 Ratio of [3H]DA uptake to [3H]WIN binding to DAT in rat brain ChEMBL. 18249549
Ratio Ki (binding) = 6.5 Ratio of Ki for NET to Ki for DAT in rat brain ChEMBL. 18249549
Ratio Ki (binding) = 35.7 Ratio of Ki for SERT to Ki for DAT in rat brain ChEMBL. 18249549

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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