Detailed information for compound 83071

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 355.475 | Formula: C24H25N3
  • H donors: 1 H acceptors: 1 LogP: 4.65 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc2c(c1)c(c[nH]2)[C@@H]1CC[C@H](CC1)N1CCc2c(C1)cccc2
  • InChi: 1S/C24H25N3/c25-14-17-5-10-24-22(13-17)23(15-26-24)19-6-8-21(9-7-19)27-12-11-18-3-1-2-4-20(18)16-27/h1-5,10,13,15,19,21,26H,6-9,11-12,16H2/t19-,21-
  • InChiKey: LOEPSYRVNXADMM-XUTJKUGGSA-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
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL References
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 2 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 3 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
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
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin receptor 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
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 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
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
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
Echinococcus granulosus 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
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
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_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative 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 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
Onchocerca volvulus 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 mansoni sodium/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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Onchocerca volvulus Serotonin transporter   630 aa 611 aa 26.4 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 571 aa 31.2 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 581 aa 40.1 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 605 aa 37.7 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 509 aa 28.3 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 585 aa 34.2 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 31.8 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 4 630 aa 574 aa 31.5 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 552 aa 41.5 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Serotonin transporter   630 aa 520 aa 36.2 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 582 aa 35.2 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Brugia malayi Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 30.9 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Serotonin transporter   630 aa 629 aa 47.1 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Serotonin transporter   630 aa 638 aa 25.1 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 3 620 aa 579 aa 33.2 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Echinococcus granulosus sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Brugia malayi Sodium:neurotransmitter symporter family protein solute carrier family 6 (neurotransmitter transporter), member 2 617 aa 638 aa 32.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0365 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0062 0.1497 0.1497
Schistosoma mansoni sodium-dependent amino acid transporter 0.0062 0.1497 0.1497
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0062 0.1497 0.1497
Echinococcus granulosus sodium and chloride dependent glycine 0.0062 0.1497 0.1497
Echinococcus granulosus sodium and chloride dependent glycine 0.0062 0.1497 0.1497
Echinococcus multilocularis serotonin receptor 0.0156 0.4126 0.4126
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0062 0.1497 0.1497
Schistosoma mansoni sodium/chloride dependent transporter 0.0365 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0062 0.1497 0.1497
Plasmodium falciparum amino acid transporter, putative 0.0062 0.1497 0.5
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0062 0.1497 0.1497
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0062 0.1497 0.1497
Treponema pallidum sodium- and chloride- dependent transporter 0.0365 1 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0062 0.1497 0.1497
Schistosoma mansoni sodium/chloride dependent transporter 0.0062 0.1497 0.1497
Loa Loa (eye worm) hypothetical protein 0.0062 0.1497 0.1497
Loa Loa (eye worm) hypothetical protein 0.0365 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0062 0.1497 0.1497
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0062 0.1497 0.1497
Onchocerca volvulus 0.0062 0.1497 0.1497
Loa Loa (eye worm) hypothetical protein 0.0062 0.1497 0.1497
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0062 0.1497 0.1497
Toxoplasma gondii hypothetical protein 0.0062 0.1497 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0062 0.1497 0.1497
Echinococcus multilocularis serotonin receptor 0.0156 0.4126 0.4126
Loa Loa (eye worm) norepinephrine transporter 0.0365 1 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.4126 0.4126
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0365 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0156 0.4126 0.4126
Onchocerca volvulus 0.0365 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0062 0.1497 0.1497
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0062 0.1497 0.1497
Toxoplasma gondii hypothetical protein 0.0062 0.1497 0.5
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0062 0.1497 0.1497
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0062 0.1497 0.1497
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0062 0.1497 0.5
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0062 0.1497 0.1497
Plasmodium vivax amine transporter, putative 0.0062 0.1497 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.1497 0.1497
Loa Loa (eye worm) solute carrier family 6 member 4 0.0365 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.1497 0.1497
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0062 0.1497 0.1497
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0062 0.1497 0.1497
Schistosoma mansoni biogenic amine (5HT) receptor 0.0156 0.4126 0.4126
Loa Loa (eye worm) hypothetical protein 0.0062 0.1497 0.1497
Echinococcus multilocularis serotonin transporter 0.0365 1 1
Onchocerca volvulus 0.0062 0.1497 0.1497
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0062 0.1497 0.1497
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0062 0.1497 0.1497
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0062 0.1497 0.5
Onchocerca volvulus 0.0062 0.1497 0.1497
Echinococcus granulosus serotonin transporter 0.0365 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0062 0.1497 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.1497 0.1497
Plasmodium vivax hypothetical protein, conserved 0.0062 0.1497 0.5
Brugia malayi hypothetical protein 0.0062 0.1497 0.1497
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0062 0.1497 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0062 0.1497 0.1497
Loa Loa (eye worm) hypothetical protein 0.0156 0.4126 0.4126
Echinococcus multilocularis sodium and chloride dependent glycine 0.0062 0.1497 0.1497
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0062 0.1497 0.1497
Loa Loa (eye worm) hypothetical protein 0.0062 0.1497 0.1497
Plasmodium falciparum transporter, putative 0.0062 0.1497 0.5
Loa Loa (eye worm) serotonin transporter b 0.0365 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0062 0.1497 0.1497
Loa Loa (eye worm) hypothetical protein 0.0365 1 1

Activities

Activity type Activity value Assay description Source Reference
FC (binding) = 140 Ratio of Ki for displacement of [3H]paroxetine to displacement of [3H]citalopram from human SERT expressed in HEK239 cells ChEMBL. 18644726
Inhibition (binding) = 10 % Binding affinity for 5-hydroxytryptamine 1A receptor was determined by incubating human 5-hydroxytryptamine 1A receptor transfected CHO cells with [3H]-8-OH-DPAT ChEMBL. 11459653
Inhibition (binding) = 10 % Binding affinity for 5-hydroxytryptamine 1A receptor was determined by incubating human 5-hydroxytryptamine 1A receptor transfected CHO cells with [3H]-8-OH-DPAT ChEMBL. 11459653
Ki (binding) = 10 nM In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes ChEMBL. 11459653
Ki (binding) = 10 nM In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cortical membranes ChEMBL. 11459653
Ki (binding) = 88 nM Binding affinity at Alpha-1 adrenergic receptors on rat cortical membranes by [3H]-Prazosin displacement. ChEMBL. 11459653
Ki (binding) = 88 nM Binding affinity at Alpha-1 adrenergic receptors on rat cortical membranes by [3H]-Prazosin displacement. ChEMBL. 11459653
Ki (binding) = 90.7 nM Displacement of [3H]citalopram from human SERT expressed in HEK293 cells ChEMBL. 18644726
Ki (binding) = 184 nM Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells ChEMBL. 18644726
Ki (binding) = 286 nM Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells ChEMBL. 18644726
Ki (binding) = 309 nM Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells ChEMBL. 18644726
Ki (binding) = 2530 nM Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane ChEMBL. 18644726

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

2 literature references were collected for this gene.

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