Detailed information for compound 37841

Basic information

Technical information
  • TDR Targets ID: 37841
  • Name: 1,1-bis(prop-2-enylperoxy)cyclododecane
  • MW: 312.444 | Formula: C18H32O4
  • H donors: 0 H acceptors: 0 LogP: 6.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCOOC1(CCCCCCCCCCC1)OOCC=C
  • InChi: 1S/C18H32O4/c1-3-16-19-21-18(22-20-17-4-2)14-12-10-8-6-5-7-9-11-13-15-18/h3-4H,1-2,5-17H2
  • InChiKey: SHHWBKDKYBZJKJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,1-bis(allylperoxy)cyclododecane
  • 1,1-bis(allyldioxy)cyclododecane

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans thymidylate kinase 0.0195606 0.448021 0.5
Trypanosoma cruzi thymidine kinase, putative 0.011129 0.127835 0.285333
Trypanosoma brucei thymidylate kinase, putative 0.0195606 0.448021 1
Leishmania major thymidylate kinase-like protein 0.0195606 0.448021 1
Echinococcus multilocularis transfer RNA-Ile 0.0285127 0.787974 0.61588
Schistosoma mansoni thymidine kinase 0.0285127 0.787974 1
Echinococcus granulosus solute carrier family 28 0.0340961 1 1
Echinococcus multilocularis solute carrier family 28 0.0340961 1 1
Trypanosoma brucei thymidylate kinase, putative 0.0195606 0.448021 1
Echinococcus multilocularis concentrative Na+ nucleoside cotransporter 0.0340961 1 1
Plasmodium vivax thymidylate kinase, putative 0.0195606 0.448021 0.5
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0195606 0.448021 0.5
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0285127 0.787974 0.61588
Trichomonas vaginalis thymidylate kinase, putative 0.0195606 0.448021 1
Onchocerca volvulus Putative thymidylate kinase 0.0195606 0.448021 0.5
Echinococcus multilocularis thymidine kinase 0.0285127 0.787974 0.61588
Leishmania major thymidine kinase, putative 0.011129 0.127835 0.285333
Plasmodium falciparum thymidylate kinase 0.0195606 0.448021 0.5
Chlamydia trachomatis thymidylate kinase 0.0195606 0.448021 0.5
Echinococcus granulosus thymidine kinase 0.0285127 0.787974 0.61588
Trypanosoma cruzi thymidine kinase, putative 0.011129 0.127835 0.285333
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0195606 0.448021 0.5
Giardia lamblia CDC8 0.0195606 0.448021 1
Echinococcus granulosus Na+ dependent nucleoside transporter 0.0340961 1 1
Entamoeba histolytica Thymidylate kinase, putative 0.0195606 0.448021 1
Brugia malayi thymidylate kinase 0.0195606 0.448021 0.5
Echinococcus multilocularis sodium:nucleoside cotransporter 2 0.0222584 0.55047 0.185603
Treponema pallidum thymidylate kinase (tmk) 0.0195606 0.448021 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.0195606 0.448021 1
Trypanosoma cruzi thymidylate kinase, putative 0.0195606 0.448021 1
Echinococcus multilocularis thymidine kinase 0.0285127 0.787974 0.61588
Toxoplasma gondii thymidylate kinase 0.0195606 0.448021 0.5
Loa Loa (eye worm) thymidylate kinase 0.0195606 0.448021 0.5
Trichomonas vaginalis thymidylate kinase, putative 0.0195606 0.448021 1
Echinococcus granulosus concentrative Na nucleoside cotransporter 0.0340961 1 1
Echinococcus granulosus thymidine kinase 0.0285127 0.787974 0.61588
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0195606 0.448021 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.6 uM Antimalarial activity tested in vitro against Plasmodium falciparum. ChEMBL. 11882006
EC50 (functional) = 1.6 uM Antimalarial activity tested in vitro against Plasmodium falciparum. ChEMBL. 11882006
EC50 (functional) = 14 uM Mammalian cell cytotoxicity assessed against mouse mammary tumor FM3A cells ChEMBL. 11882006
EC50 (functional) = 14 uM Mammalian cell cytotoxicity assessed against mouse mammary tumor FM3A cells ChEMBL. 11882006
Selectivity ratio (functional) = 9 Mean of EC50 values for FM3A cells/ mean of EC50 values for P. falciparum ChEMBL. 11882006

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 11882006
Mus musculus ChEMBL23 11882006

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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