Detailed information for compound 1527900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 333.266 | Formula: C17H21BrN2
  • H donors: 0 H acceptors: 0 LogP: 3.51 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1ccc2c1[C@H](CN1[C@H]2CCC1)c1ccccc1.Br
  • InChi: 1S/C17H20N2.BrH/c1-18-11-9-14-16-8-5-10-19(16)12-15(17(14)18)13-6-3-2-4-7-13;/h2-4,6-7,9,11,15-16H,5,8,10,12H2,1H3;1H/t15-,16+;/m1./s1
  • InChiKey: XRODTFPDSBPXJT-RCPFAERMSA-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 Norepinephrine transporter Starlite/ChEMBL References
Rattus norvegicus Dopamine transporter 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
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
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 japonicum Sodium-dependent noradrenaline transporter, 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
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 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 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
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
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
Loa Loa (eye worm) norepinephrine 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 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 534 aa 41.0 %
Onchocerca volvulus Norepinephrine transporter   597 aa 548 aa 24.8 %
Neospora caninum sodium-dependent transporter, putative Norepinephrine transporter   597 aa 507 aa 30.4 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Plasmodium yoelii hypothetical protein Norepinephrine transporter   597 aa 478 aa 19.7 %
Onchocerca volvulus Transmembrane protein 120 homolog Norepinephrine transporter   597 aa 577 aa 34.0 %
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative Norepinephrine transporter   597 aa 579 aa 22.1 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.5 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 579 aa 35.1 %
Plasmodium vivax amine transporter, putative Norepinephrine transporter   597 aa 483 aa 21.1 %
Schistosoma mansoni sodium/chloride dependent transporter Norepinephrine transporter   597 aa 529 aa 41.6 %
Loa Loa (eye worm) hypothetical protein Norepinephrine transporter   597 aa 551 aa 25.0 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Norepinephrine transporter   597 aa 545 aa 41.7 %
Echinococcus multilocularis sodium and chloride dependent glycine Norepinephrine transporter   597 aa 529 aa 42.0 %
Echinococcus granulosus sodium and chloride dependent glycine Norepinephrine transporter   597 aa 507 aa 38.9 %
Onchocerca volvulus Norepinephrine transporter   597 aa 540 aa 46.3 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 508 aa 32.7 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Norepinephrine transporter   597 aa 501 aa 39.7 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 522 aa 22.0 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Norepinephrine transporter   597 aa 551 aa 47.4 %
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter Norepinephrine transporter   597 aa 549 aa 41.9 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Norepinephrine transporter   597 aa 569 aa 24.8 %
Onchocerca volvulus Norepinephrine transporter   597 aa 554 aa 38.6 %
Onchocerca volvulus Norepinephrine transporter   597 aa 570 aa 38.6 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Norepinephrine transporter   597 aa 513 aa 38.4 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 595 aa 34.0 %
Brugia malayi Sodium:neurotransmitter symporter family protein Norepinephrine transporter   597 aa 581 aa 34.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.3297 0.3005
Mycobacterium tuberculosis Carboxylesterase LipT 0.0145 0.1548 0.5
Onchocerca volvulus 0.0145 0.1548 0.3924
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0418 0.5
Brugia malayi hypothetical protein 0.0145 0.1548 0.1548
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0145 0.1548 0.1179
Loa Loa (eye worm) hypothetical protein 0.0145 0.1548 0.1548
Trichomonas vaginalis spcc417.12 protein, putative 0.0145 0.1548 0.5
Brugia malayi Carboxylesterase family protein 0.0145 0.1548 0.1548
Brugia malayi Carboxylesterase family protein 0.0856 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0145 0.1548 0.1179
Echinococcus multilocularis acetylcholinesterase 0.0856 1 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.3297 0.3297
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0418 0.5
Loa Loa (eye worm) hypothetical protein 0.0145 0.1548 0.1548
Loa Loa (eye worm) hypothetical protein 0.005 0.0418 0.0418
Brugia malayi Carboxylesterase family protein 0.0145 0.1548 0.1548
Loa Loa (eye worm) hypothetical protein 0.0292 0.3297 0.3297
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.005 0.0418 0.0418
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0418 0.0418
Brugia malayi Carboxylesterase family protein 0.0145 0.1548 0.1548
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0145 0.1548 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0418 0.0418
Brugia malayi hypothetical protein 0.005 0.0418 0.0418
Loa Loa (eye worm) hypothetical protein 0.005 0.0418 0.0418
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.005 0.0418 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0.3297 0.5
Leishmania major cytochrome p450-like protein 0.0014 0 0.5
Schistosoma mansoni gliotactin 0.0145 0.1548 0.1179
Echinococcus multilocularis serotonin transporter 0.0292 0.3297 0.3005
Onchocerca volvulus 0.0145 0.1548 0.3924
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.005 0.0418 0.0418
Loa Loa (eye worm) serotonin transporter b 0.0292 0.3297 0.3297
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0418 0.0418
Plasmodium falciparum amino acid transporter, putative 0.005 0.0418 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0014 0 0.5
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.005 0.0418 0.5
Loa Loa (eye worm) hypothetical protein 0.0145 0.1548 0.1548
Loa Loa (eye worm) hypothetical protein 0.0856 1 1
Echinococcus granulosus neuroligin 0.0145 0.1548 0.1179
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.3297 0.3297
Echinococcus granulosus serotonin transporter 0.0292 0.3297 0.3005
Echinococcus granulosus acetylcholinesterase 0.0856 1 1
Onchocerca volvulus 0.0292 0.3297 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0292 0.3297 0.3297
Loa Loa (eye worm) hypothetical protein 0.0856 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0145 0.1548 0.1179
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0145 0.1548 0.1179
Trypanosoma brucei cytochrome P450, putative 0.0014 0 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0145 0.1548 0.1179
Loa Loa (eye worm) acetylcholinesterase 1 0.0856 1 1
Brugia malayi Carboxylesterase family protein 0.0145 0.1548 0.1548
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.3297 0.3005
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0145 0.1548 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0145 0.1548 0.1179
Plasmodium falciparum transporter, putative 0.005 0.0418 0.5
Schistosoma mansoni acetylcholinesterase 0.0145 0.1548 0.1179
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0145 0.1548 0.1179
Loa Loa (eye worm) hypothetical protein 0.005 0.0418 0.0418
Echinococcus multilocularis neuroligin 0.0145 0.1548 0.1179
Echinococcus granulosus acetylcholinesterase 0.0856 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0014 0 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0145 0.1548 0.1179
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0418 0.0418
Plasmodium vivax hypothetical protein, conserved 0.005 0.0418 0.5
Onchocerca volvulus 0.0145 0.1548 0.3924
Loa Loa (eye worm) hypothetical protein 0.0292 0.3297 0.3297
Plasmodium vivax amine transporter, putative 0.005 0.0418 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0856 1 1
Onchocerca volvulus 0.0145 0.1548 0.3924
Schistosoma mansoni neuroligin 3 (S09 family) 0.0145 0.1548 0.1179
Toxoplasma gondii hypothetical protein 0.005 0.0418 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 0.3297 0.3297
Loa Loa (eye worm) hypothetical protein 0.0145 0.1548 0.1548
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0145 0.1548 0.5
Loa Loa (eye worm) carboxylesterase 0.0145 0.1548 0.1548
Loa Loa (eye worm) hypothetical protein 0.0145 0.1548 0.1548
Loa Loa (eye worm) hypothetical protein 0.005 0.0418 0.0418
Loa Loa (eye worm) hypothetical protein 0.0145 0.1548 0.1548
Loa Loa (eye worm) carboxylesterase 0.0856 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0856 1 1
Echinococcus multilocularis acetylcholinesterase 0.0856 1 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.1548 0.1548
Brugia malayi Sodium:neurotransmitter symporter family protein 0.005 0.0418 0.0418
Loa Loa (eye worm) carboxylesterase 0.0145 0.1548 0.1548
Mycobacterium ulcerans carboxylesterase, LipT 0.0145 0.1548 1
Echinococcus granulosus BC026374 protein S09 family 0.0145 0.1548 0.1179
Echinococcus granulosus carboxylesterase 5A 0.0856 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0418 0.0418
Toxoplasma gondii hypothetical protein 0.005 0.0418 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0145 0.1548 0.1179
Onchocerca volvulus 0.0145 0.1548 0.3924
Loa Loa (eye worm) hypothetical protein 0.005 0.0418 0.0418

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) ~ 0.75 mg kg-1 Antagonism of tetrabenazine(TBZ)-induced depression in mice measured for ptosis ChEMBL. 3039136
ED50 (functional) = 2.4 mg kg-1 Antagonism of tetrabenazine(TBZ)-induced depression measured in mice by motor activity ChEMBL. 3039136
Ki (binding) = 7.5 nM Inhibition of uptake of tritiated norepinephrine(NE) in rat synaptosomes ChEMBL. 3039136
Ki (binding) = 9.8 nM Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes ChEMBL. 3039136
Ki (binding) = 111 nM Inhibition the uptake of tritiated serotonin(5-HT)by the serotonin transporter SERT in rat synaptosomes ChEMBL. 3039136

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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