Detailed information for compound 997925

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.618 | Formula: C30H35N3O
  • H donors: 0 H acceptors: 1 LogP: 5.05 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1Cc2c(C1)cccc2)CCCCCN1CCN(CC1)c1ccccc1c1ccccc1
  • InChi: 1S/C30H35N3O/c34-30(33-23-26-13-6-7-14-27(26)24-33)17-5-2-10-18-31-19-21-32(22-20-31)29-16-9-8-15-28(29)25-11-3-1-4-12-25/h1,3-4,6-9,11-16H,2,5,10,17-24H2
  • InChiKey: OGAUNANMKAMDND-UHFFFAOYSA-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 7 (5-HT7) receptor Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 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
Schistosoma mansoni 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
Loa Loa (eye worm) hypothetical 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
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus multilocularis biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
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
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133074 All targets in OG5_133074
Echinococcus granulosus biogenic amine 5HT 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

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 7 (5-HT7) receptor   448 aa 420 aa 21.2 %
Echinococcus multilocularis g protein coupled receptor Serotonin 7 (5-HT7) receptor   448 aa 396 aa 19.9 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 7 (5-HT7) receptor   448 aa 362 aa 32.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 7 (5-HT7) receptor   448 aa 422 aa 21.1 %
Echinococcus granulosus g protein coupled receptor Serotonin 7 (5-HT7) receptor   448 aa 396 aa 19.9 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 7 (5-HT7) receptor   448 aa 428 aa 19.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Blistered cuticle protein 3 0.034 0.6001 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0463 1 1
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0302 0.4775 0.5
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.0302 0.4775 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.034 0.6001 1
Leishmania major ferric reductase, putative 0.0302 0.4775 0.5
Onchocerca volvulus Dual oxidase homolog 0.034 0.6001 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0463 1 1
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0302 0.4775 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 8.3 nM Displacement of [3H]LSD from rat cloned 5HT7 receptor expressed in HEK293 cells ChEMBL. 18800769
Ki (binding) = 93 nM Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor expressed in rat C6 cells ChEMBL. 18800769
Ki (binding) = 124 nM Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells ChEMBL. 18800769

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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