Detailed information for compound 1017569

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.551 | Formula: C27H28N6
  • H donors: 1 H acceptors: 3 LogP: 4 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc2c(c1)c(c[nH]2)[C@@H]1CC[C@H](CC1)N1CCN(CC1)c1cccc2c1nccn2
  • InChi: 1S/C27H28N6/c28-17-19-4-9-24-22(16-19)23(18-31-24)20-5-7-21(8-6-20)32-12-14-33(15-13-32)26-3-1-2-25-27(26)30-11-10-29-25/h1-4,9-11,16,18,20-21,31H,5-8,12-15H2/t20-,21-
  • InChiKey: HHLZERFRYKABGR-MEMLXQNLSA-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
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled 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
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
Onchocerca volvulus 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 noradrenaline 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
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
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
Brugia malayi Sodium:neurotransmitter symporter family protein 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 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_133249 All targets in OG5_133249
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum expressed 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
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
Treponema pallidum sodium- and chloride- dependent transporter 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 Octopamine receptor, putative 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
Loa Loa (eye worm) solute carrier family 6 member 4 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) norepinephrine transporter 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 mansoni norepinephrine/norepinephrine transporter 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
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 %
Onchocerca volvulus Transmembrane protein 120 homolog Serotonin transporter   630 aa 571 aa 31.2 %
Brugia malayi Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 30.9 %
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Serotonin transporter   630 aa 520 aa 36.2 %
Onchocerca volvulus Serotonin transporter   630 aa 611 aa 26.4 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 552 aa 41.5 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 576 aa 31.8 %
Echinococcus granulosus sodium and chloride dependent glycine Serotonin transporter   630 aa 617 aa 39.4 %
Schistosoma japonicum ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative Serotonin transporter   630 aa 581 aa 40.1 %
Drosophila melanogaster CG1698 gene product from transcript CG1698-RA Serotonin transporter   630 aa 585 aa 34.2 %
Plasmodium vivax hypothetical protein, conserved Serotonin transporter   630 aa 528 aa 21.2 %
Drosophila melanogaster CG13796 gene product from transcript CG13796-RD Serotonin transporter   630 aa 638 aa 25.1 %
Toxoplasma gondii Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 509 aa 28.3 %
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 %
Schistosoma mansoni sodium/chloride dependent transporter Serotonin transporter   630 aa 605 aa 37.7 %
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Serotonin transporter   630 aa 582 aa 35.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni jumonji domain containing protein 0.0064 0.0518 0.1587
Schistosoma mansoni jumonji/arid domain-containing protein 0.0064 0.0518 0.1587
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0308 0.0943
Loa Loa (eye worm) hypothetical protein 0.0065 0.0536 0.2372
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0206 0.226 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0633 0.2801
Brugia malayi Calcitonin receptor-like protein seb-1 0.0206 0.226 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0065 0.0536 0.1787
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0266 0.3 1
Loa Loa (eye worm) serotonin transporter b 0.0073 0.0633 0.2801
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0201 0.5
Echinococcus granulosus GPCR family 2 0.0065 0.0536 0.1787
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0064 0.0518 0.1725
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.011 0.1081 0.1081
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0201 0.5
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0201 0.0671
Schistosoma mansoni hypothetical protein 0.0065 0.0536 0.1644
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0308 0.0308
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0308 0.0943
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0201 0.5
Schistosoma mansoni hypothetical protein 0.0065 0.0536 0.1644
Brugia malayi latrophilin 2 splice variant baaae 0.0141 0.1462 0.6469
Loa Loa (eye worm) jmjC domain-containing protein 0.0064 0.0518 0.229
Schistosoma mansoni sodium/chloride dependent transporter 0.0073 0.0633 0.1941
Schistosoma mansoni thyroid hormone receptor 0.0287 0.3261 1
Schistosoma mansoni inositol monophosphatase 0.0038 0.0201 0.0617
Loa Loa (eye worm) hypothetical protein 0.0073 0.0633 0.2801
Loa Loa (eye worm) solute carrier family 6 member 4 0.0073 0.0633 0.2801
Schistosoma mansoni hypothetical protein 0.0065 0.0536 0.1644
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0201 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0064 0.0518 0.1725
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0201 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0201 0.5
Entamoeba histolytica hypothetical protein 0.011 0.1081 1
Echinococcus granulosus serotonin transporter 0.0073 0.0633 0.211
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0073 0.0633 0.2801
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.0153 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0073 0.0633 0.2801
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0201 0.5
Loa Loa (eye worm) hypothetical protein 0.0141 0.1462 0.6469
Loa Loa (eye worm) hypothetical protein 0.015 0.1576 0.6974
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0065 0.0536 0.0536
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0153 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0308 0.0308
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0201 0.5
Schistosoma mansoni inositol monophosphatase 0.0038 0.0201 0.0617
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0308 0.1025
Schistosoma mansoni hypothetical protein 0.0065 0.0536 0.1644
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0266 0.3 0.3
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0065 0.0536 0.1787
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0065 0.0536 0.0536
Loa Loa (eye worm) hypothetical protein 0.015 0.1576 0.6974
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0064 0.0518 0.0518
Schistosoma mansoni thyroid hormone receptor 0.0287 0.3261 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.011 0.1081 0.3605
Brugia malayi Inositol-1 0.0038 0.0201 0.089
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0206 0.226 1
Entamoeba histolytica hypothetical protein 0.011 0.1081 1
Echinococcus multilocularis serotonin receptor 0.015 0.1576 0.1576
Entamoeba histolytica hypothetical protein 0.011 0.1081 1
Schistosoma mansoni transcription factor LCR-F1 0.011 0.1081 0.3316
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0065 0.0536 0.2372
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0308 0.0943
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0308 0.1025
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0308 0.1361
Loa Loa (eye worm) hypothetical protein 0.0206 0.226 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0287 0.3261 0.3261
Echinococcus multilocularis serotonin transporter 0.0073 0.0633 0.0633
Brugia malayi jmjC domain containing protein 0.0064 0.0518 0.229
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0308 0.1361
Echinococcus multilocularis lysine specific demethylase 5A 0.0064 0.0518 0.0518
Schistosoma mansoni biogenic amine (5HT) receptor 0.015 0.1576 0.4833
Echinococcus multilocularis serotonin receptor 0.015 0.1576 0.1576
Schistosoma mansoni hypothetical protein 0.011 0.1081 0.3316
Loa Loa (eye worm) inositol-1 0.0038 0.0201 0.089
Onchocerca volvulus 0.0073 0.0633 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0633 0.2801
Echinococcus multilocularis GPCR, family 2 0.0065 0.0536 0.0536
Brugia malayi jmjC domain containing protein 0.0064 0.0518 0.229
Loa Loa (eye worm) latrophilin receptor protein 2 0.0065 0.0536 0.2372
Schistosoma mansoni jumonji/arid domain-containing protein 0.0064 0.0518 0.1587
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0201 0.5
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0201 0.5
Brugia malayi hypothetical protein 0.011 0.1081 0.4785
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0201 0.0201
Entamoeba histolytica hypothetical protein 0.011 0.1081 1
Schistosoma mansoni hypothetical protein 0.0266 0.3 0.9197
Schistosoma mansoni hypothetical protein 0.0141 0.1462 0.4483
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0073 0.0633 0.1941
Brugia malayi Latrophilin receptor protein 2 0.0065 0.0536 0.2372
Echinococcus granulosus biogenic amine 5HT receptor 0.015 0.1576 0.5255
Treponema pallidum sodium- and chloride- dependent transporter 0.0073 0.0633 0.5

Activities

Activity type Activity value Assay description Source Reference
Emax (binding) = 11 % Intrinsic activity at human 5HT1A receptor expressed in CHO cells by GTPgammaS binding assay relative to serotonin ChEMBL. 18571421
Ki (binding) = 9.1 nM Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells ChEMBL. 18571421
Ki (binding) = 13.6 nM Displacement of [3H]paroxetine from rat cortical 5HTT reuptake site 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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