Detailed information for compound 29485

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.519 | Formula: C24H31N3O7
  • H donors: 3 H acceptors: 5 LogP: 0.19 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C=C/C(=O)O.COc1ccccc1N1CCN(CC1)CCCCNC(=O)c1ccco1
  • InChi: 1S/C20H27N3O3.C4H4O4/c1-25-18-8-3-2-7-17(18)23-14-12-22(13-15-23)11-5-4-10-21-20(24)19-9-6-16-26-19;5-3(6)1-2-4(7)8/h2-3,6-9,16H,4-5,10-15H2,1H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1+
  • InChiKey: CHWYJGCIHVBNTL-WLHGVMLRSA-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 1a (5-HT1a) receptor 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_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative 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
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
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 ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni 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 granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
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 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0096 0.0199 0.0305
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1533 0.6061 1
Onchocerca volvulus 0.1496 0.5908 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 0.043 0.0688
Echinococcus multilocularis expressed conserved protein 0.009 0.0175 0.0289
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.25 1 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.25 1 0.5
Brugia malayi Dihydrofolate reductase 0.1533 0.6061 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1496 0.5908 0.9546
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1533 0.6061 1
Echinococcus multilocularis serotonin receptor 0.0152 0.043 0.0709
Echinococcus granulosus hypothetical protein 0.0678 0.2572 0.4072
Brugia malayi hypothetical protein 0.0712 0.2711 0.4285
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.25 1 0.5
Chlamydia trachomatis dihydrofolate reductase 0.1533 0.6061 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.25 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.0199 0.0328
Echinococcus multilocularis conserved hypothetical protein 0.0673 0.2551 0.4209
Schistosoma mansoni dihydrofolate reductase 0.1533 0.6061 1
Echinococcus granulosus Niemann Pick C1 protein 0.0137 0.0366 0.0324
Echinococcus granulosus thymidylate synthase 0.1496 0.5908 0.9741
Brugia malayi thymidylate synthase 0.1496 0.5908 0.974
Loa Loa (eye worm) thymidylate synthase 0.1496 0.5908 0.9748
Trichomonas vaginalis conserved hypothetical protein 0.0712 0.2711 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1533 0.6061 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.043 0.0688
Echinococcus multilocularis thymidylate synthase 0.1496 0.5908 0.9749
Brugia malayi dihydrofolate reductase family protein 0.1533 0.6061 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1496 0.5908 0.974
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.0199 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0152 0.043 0.0384
Echinococcus granulosus dihydrofolate reductase 0.1533 0.6061 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.25 1 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.0199 0.004
Echinococcus multilocularis Niemann Pick C1 protein 0.0137 0.0366 0.0604
Loa Loa (eye worm) dihydrofolate reductase 0.1533 0.6061 1
Echinococcus multilocularis serotonin receptor 0.0152 0.043 0.0709
Echinococcus multilocularis dihydrofolate reductase 0.1533 0.6061 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0152 0.043 0.0433

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 55.71 nM In vitro ability to displace [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex. ChEMBL. 7731013
Ki (binding) = 55.71 nM In vitro ability to displace [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor sites of rat brain cortex. ChEMBL. 7731013

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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