Detailed information for compound 129084

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.46 | Formula: C18H34O4
  • H donors: 0 H acceptors: 0 LogP: 6.2 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCCCCCCC2(CCC1)OOCCCCCCOO2
  • InChi: 1S/C18H34O4/c1-2-4-6-10-14-18(15-11-7-5-3-1)21-19-16-12-8-9-13-17-20-22-18/h1-17H2
  • InChiKey: UBXSDKXQIFZKLQ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Leishmania major transketolase 0.0456353 0.00950756 0.5
Trypanosoma cruzi transketolase, putative 0.0456353 0.00950756 0.5
Entamoeba histolytica transketolase, putative 0.0456353 0.00950756 1
Echinococcus granulosus transketolase 0.0456353 0.00950756 0.5
Plasmodium falciparum transketolase 0.034674 0.00500028 1
Trypanosoma brucei transketolase, putative 0.0456353 0.00950756 0.5
Entamoeba histolytica transketolase, putative 0.0456353 0.00950756 1
Entamoeba histolytica transketolase, putative 0.0456353 0.00950756 1
Mycobacterium leprae Probable transketolase Tkt (TK) 0.0456353 0.00950756 1
Loa Loa (eye worm) hypothetical protein 2.45442 1 1
Trichomonas vaginalis transketolase, putative 0.0456353 0.00950756 1
Loa Loa (eye worm) hypothetical protein 1.35294 0.547074 0.542726
Brugia malayi Phospholipase A2 family protein 1.35294 0.547074 1
Mycobacterium ulcerans transketolase 0.0456353 0.00950756 1
Plasmodium vivax transketolase, putative 0.034674 0.00500028 1
Mycobacterium tuberculosis Transketolase Tkt (TK) 0.0456353 0.00950756 1
Toxoplasma gondii transketolase 0.0456353 0.00950756 1
Onchocerca volvulus Phospholipase A2 homolog 2.45442 1 1
Echinococcus granulosus transketolase 0.0456353 0.00950756 0.5
Schistosoma mansoni transketolase 0.0456353 0.00950756 0.5
Schistosoma mansoni transketolase 0.0456353 0.00950756 0.5
Echinococcus multilocularis transketolase 0.0456353 0.00950756 0.5
Treponema pallidum transketolase 0.034674 0.00500028 1
Wolbachia endosymbiont of Brugia malayi transketolase 0.0456353 0.00950756 0.5
Trypanosoma cruzi transketolase, putative 0.0456353 0.00950756 0.5
Chlamydia trachomatis transketolase 0.0456353 0.00950756 1
Giardia lamblia Transketolase 0.034674 0.00500028 0.5
Echinococcus multilocularis transketolase 0.0456353 0.00950756 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.00000001 M In vitro antimalarial activity of the compound against P. falciparum ChEMBL. 11428929
EC50 (functional) = 0.000016 M in vitro cytotoxicity of the compound against mouse mammary tumor in cell culture. ChEMBL. 11428929
EC50 (functional) = 1 M In vitro antimalarial activity of the compound against P. falciparum ChEMBL. 11428929
EC50 (functional) = 1.6 M in vitro cytotoxicity of the compound against mouse mammary tumor in cell culture. ChEMBL. 11428929
ED50 (functional) = 160 mg kg-1 in vivo antimalarial activity of the compound against P. berghei infected mice on intraperitoneal administration ChEMBL. 11428929
ED50 (functional) = 160 mg kg-1 in vivo antimalarial activity of the compound against P. berghei infected mice on intraperitoneal administration ChEMBL. 11428929
ED90 (functional) > 200 mg kg-1 in vivo antimalarial activity of the compound against P. berghei infected mice on intraperitoneal administration ChEMBL. 11428929
ED90 (functional) > 200 mg kg-1 in vivo antimalarial activity of the compound against P. berghei infected mice on intraperitoneal administration ChEMBL. 11428929
Selectivity (functional) = 1600 Mean of EC50 value for FM3A cells/ mean of EC50 value for P. falciparum ChEMBL. 11428929

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 11428929
Plasmodium falciparum ChEMBL23 11428929

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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