Detailed information for compound 986446

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.544 | Formula: C27H29FN4
  • H donors: 1 H acceptors: 1 LogP: 5.37 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)c(c[nH]2)[C@@H]1CC[C@@H](CC1)N1CCN(CC1)c1cccc2c1cccn2
  • InChi: 1S/C27H29FN4/c28-20-8-11-26-23(17-20)24(18-30-26)19-6-9-21(10-7-19)31-13-15-32(16-14-31)27-5-1-4-25-22(27)3-2-12-29-25/h1-5,8,11-12,17-19,21,30H,6-7,9-10,13-16H2/t19-,21+
  • InChiKey: ADAZNIZLARWFMJ-TYKWCNGQSA-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
Rattus norvegicus Serotonin transporter Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Loa Loa (eye worm) hypothetical protein 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
Schistosoma mansoni 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
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 Octopamine receptor, putative 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
Echinococcus granulosus serotonin transporter 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
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
Loa Loa (eye worm) hypothetical protein 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_133249 All targets in OG5_133249
Loa Loa (eye worm) serotonin transporter b 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
Echinococcus multilocularis serotonin receptor 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:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, 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
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin 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
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
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 585 aa 34.2 %
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 Serotonin transporter   630 aa 611 aa 26.4 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 605 aa 37.7 %
Onchocerca volvulus High affinity copper uptake protein 1 homolog Serotonin transporter   630 aa 629 aa 47.1 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 31.8 %
Plasmodium knowlesi transporter, putative Serotonin transporter   630 aa 514 aa 20.2 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 571 aa 31.2 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 582 aa 35.2 %
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 %
Brugia malayi Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 30.9 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
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 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 581 aa 40.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum glutathione reductase 0.0047 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0336 0.2901 0.2901
Plasmodium vivax glutathione reductase, putative 0.0047 0 0.5
Echinococcus multilocularis serotonin transporter 0.0073 0.0266 0.0266
Leishmania major trypanothione reductase 0.0047 0 0.5
Loa Loa (eye worm) serotonin transporter b 0.0073 0.0266 0.0266
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.0597 0.8342
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.0716 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.0716 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.0716 1
Loa Loa (eye worm) hypothetical protein 0.0319 0.2728 0.2728
Loa Loa (eye worm) hypothetical protein 0.0073 0.0266 0.0266
Loa Loa (eye worm) hypothetical protein 0.015 0.1037 0.1037
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.0597 0.8342
Schistosoma mansoni biogenic amine (5HT) receptor 0.015 0.1037 0.0792
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 0.0266 0.5
Plasmodium falciparum thioredoxin reductase 0.0047 0 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.0597 0.8342
Loa Loa (eye worm) solute carrier family 6 member 4 0.0073 0.0266 0.0266
Plasmodium vivax thioredoxin reductase, putative 0.0047 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0355 0.3093 0.3093
Mycobacterium tuberculosis Probable reductase 0.0106 0.0597 0.8342
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0073 0.0266 1
Loa Loa (eye worm) norepinephrine transporter 0.0073 0.0266 0.0266
Onchocerca volvulus 0.0073 0.0266 0.5
Toxoplasma gondii thioredoxin reductase 0.0047 0 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.0597 0.8342
Schistosoma mansoni calcium-activated potassium channel 0.1044 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0266 0.0266
Echinococcus multilocularis serotonin receptor 0.015 0.1037 0.1037
Loa Loa (eye worm) hypothetical protein 0.015 0.1037 0.1037
Echinococcus granulosus biogenic amine 5HT receptor 0.015 0.1037 0.1037
Loa Loa (eye worm) hypothetical protein 0.0073 0.0266 0.0266
Echinococcus multilocularis serotonin receptor 0.015 0.1037 0.1037
Echinococcus multilocularis small conductance calcium activated potassium 0.1044 1 1
Echinococcus granulosus serotonin transporter 0.0073 0.0266 0.0266
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0798 0.7529 0.7529
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.0716 1
Trypanosoma brucei trypanothione reductase 0.0047 0 0.5
Schistosoma mansoni hypothetical protein 0.1044 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.0597 0.8342
Schistosoma mansoni calcium-activated potassium channel 0.0674 0.6287 0.6186
Loa Loa (eye worm) hypothetical protein 0.1044 1 1

Activities

Activity type Activity value Assay description Source Reference
Emax (binding) = 0 % Intrinsic activity at human 5HT1A receptor expressed in CHO cells by GTPgammaS binding assay relative to serotonin ChEMBL. 18571421
Ki (binding) = 13.8 nM Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site ChEMBL. 18571421
Ki (binding) = 97.2 nM Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells ChEMBL. 18571421

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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