Detailed information for compound 51914

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 338.525 | Formula: C21H38O3
  • H donors: 0 H acceptors: 1 LogP: 6.31 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(CCCC(C/C=C/C(=C/C(=O)OCCC(C)C)/C)C)(C)C
  • InChi: 1S/C21H38O3/c1-17(2)13-15-24-20(22)16-19(4)11-8-10-18(3)12-9-14-21(5,6)23-7/h8,11,16-18H,9-10,12-15H2,1-7H3/b11-8+,19-16+
  • InChiKey: FIQLFYWBMZVRQO-BNGMRHCJSA-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
Schistosoma mansoni alpha-glucosidase 0.0401 0.4201 0.0603
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0401 0.4201 0.4201
Plasmodium vivax hypothetical protein, conserved 0.0116 0.0167 0.5
Trypanosoma cruzi glycosyl hydrolase, putative 0.0146 0.059 0.5
Brugia malayi hypothetical protein 0.0302 0.2788 0.6637
Brugia malayi Trehalase family protein 0.0302 0.2788 0.6637
Loa Loa (eye worm) hypothetical protein 0.0302 0.2788 0.2788
Echinococcus multilocularis lysosomal alpha glucosidase 0.0401 0.4201 1
Schistosoma mansoni alpha-glucosidase 0.0401 0.4201 0.0603
Mycobacterium tuberculosis Conserved protein 0.0146 0.059 0.5
Loa Loa (eye worm) trehalase 0.0302 0.2788 0.2788
Schistosoma mansoni amine GPCR 0.0728 0.8825 1
Brugia malayi Trehalase family protein 0.0302 0.2788 0.6637
Onchocerca volvulus 0.0302 0.2788 1
Leishmania major glycosyl hydrolase, putative 0.0146 0.059 0.5
Loa Loa (eye worm) hypothetical protein 0.0302 0.2788 0.2788
Onchocerca volvulus Trehalase homolog 0.0302 0.2788 1
Loa Loa (eye worm) hypothetical protein 0.0302 0.2788 0.2788
Loa Loa (eye worm) trehalase 0.0302 0.2788 0.2788
Loa Loa (eye worm) hypothetical protein 0.0302 0.2788 0.2788
Trichomonas vaginalis trehalase, putative 0.0302 0.2788 0.5
Loa Loa (eye worm) hypothetical protein 0.0302 0.2788 0.2788
Onchocerca volvulus 0.0302 0.2788 1
Trypanosoma brucei glycosyl hydrolase, putative 0.0146 0.059 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0401 0.4201 1
Mycobacterium leprae Possible hydrolase 0.0146 0.059 0.5
Mycobacterium ulcerans glycosyl hydrolase 0.0146 0.059 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0401 0.4201 1
Loa Loa (eye worm) TRE-2 protein 0.0302 0.2788 0.2788
Loa Loa (eye worm) hypothetical protein 0.0197 0.1311 0.1311
Onchocerca volvulus 0.0302 0.2788 1
Loa Loa (eye worm) TRE-1 protein 0.0302 0.2788 0.2788
Loa Loa (eye worm) hypothetical protein 0.038 0.3904 0.3904
Brugia malayi Trehalase family protein 0.0302 0.2788 0.6637
Loa Loa (eye worm) trehalase 0.0302 0.2788 0.2788
Onchocerca volvulus 0.0302 0.2788 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0401 0.4201 1
Brugia malayi Trehalase family protein 0.0302 0.2788 0.6637
Treponema pallidum hypothetical protein 0.0104 0 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0116 0.0167 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0302 0.2788 0.5
Onchocerca volvulus 0.0302 0.2788 1

Activities

Activity type Activity value Assay description Source Reference
logP (ADMET) = 7.03 Partition coefficient (logP) ChEMBL. 6492079
pI50 (functional) = 2.96 mM Juvenile hormone mimetic activity in Aedes aegypti (yellow-fever mosquito) ChEMBL. 6492079
pI50 (functional) = 0.81 uM pupa-1 Juvenile hormone mimetic activity in Tenebrio molitor (yellow mealworm) ChEMBL. 6492079

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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