Detailed information for compound 171479

Basic information

Technical information
  • TDR Targets ID: 171479
  • Name: 2-[2,5-dimethoxy-4-(3-phenylpropyl)phenyl]eth anamine
  • MW: 299.407 | Formula: C19H25NO2
  • H donors: 1 H acceptors: 0 LogP: 3.94 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCc1cc(OC)c(cc1OC)CCCc1ccccc1
  • InChi: 1S/C19H25NO2/c1-21-18-14-17(11-12-20)19(22-2)13-16(18)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12,20H2,1-2H3
  • InChiKey: UCMBNCAZQUWZLT-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[2,5-dimethoxy-4-(3-phenylpropyl)phenyl]ethylamine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 408 aa 21.8 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 462 aa 21.2 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2a (5-HT2a) receptor   471 aa 422 aa 27.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 2c (5-HT2c) receptor   460 aa 405 aa 31.1 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 416 aa 19.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Loa Loa (eye worm) hypothetical protein Serotonin 2c (5-HT2c) receptor   460 aa 417 aa 21.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 417 aa 20.6 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 2c (5-HT2c) receptor   460 aa 408 aa 20.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.5121 0.9544 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.5357 1 1
Echinococcus multilocularis thymidylate synthase 0.5121 0.9544 1
Onchocerca volvulus 0.5121 0.9544 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.5357 1 1
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.035 0.0329 0.0329
Loa Loa (eye worm) dihydrofolate reductase 0.0444 0.0511 0.0535
Chlamydia trachomatis dihydrofolate reductase 0.0444 0.0511 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.1801 0.3133 0.3282
Echinococcus granulosus thymidylate synthase 0.5121 0.9544 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0444 0.0511 0.0535
Brugia malayi Dihydrofolate reductase 0.0444 0.0511 0.0535
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.5121 0.9544 1
Brugia malayi hypothetical protein 0.2436 0.4359 0.4567
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.035 0.0329 0.0329
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.5121 0.9544 1
Echinococcus granulosus dihydrofolate reductase 0.0444 0.0511 0.0535
Trichomonas vaginalis conserved hypothetical protein 0.2436 0.4359 0.5
Schistosoma mansoni dihydrofolate reductase 0.0444 0.0511 0.0535
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.2436 0.4359 0.4359
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.5357 1 1
Loa Loa (eye worm) thymidylate synthase 0.5121 0.9544 1
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.035 0.0329 0.0329
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.035 0.0329 0.0329
Brugia malayi dihydrofolate reductase family protein 0.0444 0.0511 0.0535
Echinococcus multilocularis dihydrofolate reductase 0.0444 0.0511 0.0535
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.1801 0.3133 0.2902
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.5357 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYX (TS) (TSase) 0.1801 0.3133 0.2902
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.5357 1 1
Mycobacterium ulcerans thymidylate synthase 0.5121 0.9544 1
Brugia malayi Serotonin receptor 0.0564 0.0743 0.0778
Brugia malayi thymidylate synthase 0.5121 0.9544 1
Mycobacterium tuberculosis Hypothetical protein 0.2436 0.4359 0.4567

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 28 nM Displacement of [3H]-mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor ChEMBL. 10956215
Ki (binding) = 28 nM Displacement of [3H]-mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor ChEMBL. 10956215
Ki (binding) = 150 nM Displacement of [3H]-ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor ChEMBL. 10956215
Ki (binding) = 150 nM Displacement of [3H]-ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor ChEMBL. 10956215
Selectivity (binding) = 0.2 Relative affinities for rat 5-HT2C receptors and 5-HT2A receptors ChEMBL. 10956215

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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