Detailed information for compound 148326

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 300.308 | Formula: C13H20N2O6
  • H donors: 3 H acceptors: 5 LogP: -0.02 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C=C\C(=O)O.COCCOCCCc1c[nH]cn1
  • InChi: 1S/C9H16N2O2.C4H4O4/c1-12-5-6-13-4-2-3-9-7-10-8-11-9;5-3(6)1-2-4(7)8/h7-8H,2-6H2,1H3,(H,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1-
  • InChiKey: VTEVROIOALVEFW-BTJKTKAUSA-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
Rattus norvegicus Histamine H3 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Histamine H3 receptor   445 aa 384 aa 22.4 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 405 aa 25.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni thyroid hormone receptor 0.0073 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0073 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0073 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0073 0 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0229 0.8196 0.8196
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0073 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0073 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0073 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0073 0 0.5
Schistosoma mansoni coup transcription factor 0.0073 0 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0229 0.8196 0.8196
Schistosoma mansoni RAR-like nuclear receptor 0.0073 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0223 0.7843 1
Loa Loa (eye worm) hypothetical protein 0.0223 0.7843 1
Schistosoma mansoni thyroid hormone receptor 0.0073 0 0.5
Brugia malayi ecdysteroid receptor 0.0223 0.7843 1
Schistosoma mansoni retinoic acid receptor RXR 0.0073 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0264 1 1
Schistosoma mansoni nuclear hormone receptor 0.0073 0 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 5.5 mg kg-1 Potency after oral administration in vivo in mice ChEMBL. 15115409
ED50 (functional) = 5.5 mg kg-1 Potency after oral administration in vivo in mice ChEMBL. 15115409
Ki (binding) ~ 400 nM In vitro binding affinity against rat histamine H3 receptor ChEMBL. 15115409
Ki (binding) ~ 400 nM In vitro binding affinity against rat histamine H3 receptor ChEMBL. 15115409

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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