Detailed information for compound 173526

Basic information

Technical information
  • TDR Targets ID: 173526
  • Name: [(2R,3S,4aR,5R,8aS)-5-(5-hydroxyoctyl)-2-meth yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3- yl] (E)-oct-2-enoate
  • MW: 421.656 | Formula: C26H47NO3
  • H donors: 2 H acceptors: 2 LogP: 7.24 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC/C=C/C(=O)O[C@H]1C[C@@H]2[C@H](CCCCC(CCC)O)CCC[C@@H]2N[C@@H]1C
  • InChi: 1S/C26H47NO3/c1-4-6-7-8-9-18-26(29)30-25-19-23-21(14-10-11-16-22(28)13-5-2)15-12-17-24(23)27-20(25)3/h9,18,20-25,27-28H,4-8,10-17,19H2,1-3H3/b18-9+/t20-,21-,22?,23-,24+,25+/m1/s1
  • InChiKey: QNAATLGQMSSVEO-CJHSMMPESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-2-octenoic acid [(2R,3S,4aR,5R,8aS)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] ester
  • (E)-oct-2-enoic acid [(2R,3S,4aR,5R,8aS)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] ester

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
Loa Loa (eye worm) SET domain-containing protein 0.9055 0.5 0.5
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.9055 0.5 0.5
Schistosoma mansoni enhancer of zeste ezh 0.9055 0.5 0.5
Echinococcus granulosus histone lysine N methyltransferase Ez 0.9055 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.38 ug ml-1 50% antitrypanosomal activity against Trypanosoma rhodesiense ChEMBL. 12086492
IC50 (functional) = 0.38 ug ml-1 50% antitrypanosomal activity against Trypanosoma rhodesiense ChEMBL. 12086492
IC50 (functional) = 0.4 ug ml-1 50% anti-plasmodial activity against Plasmodium falciparum(strain K1) ChEMBL. 12086492
IC50 (functional) = 0.4 ug ml-1 50% anti-plasmodial activity against Plasmodium falciparum(strain K1) ChEMBL. 12086492
IC50 (functional) = 0.9 ug ml-1 50% anti-plasmodial activity against Plasmodium falciparum(strain NF54) ChEMBL. 12086492
IC50 (functional) = 0.9 ug ml-1 50% anti-plasmodial activity against Plasmodium falciparum(strain NF54) ChEMBL. 12086492
IC50 (functional) = 0.9 ug ml-1 Antimalarial activity against multidrug-resistant Plasmodium falciparum NF54 ChEMBL. 19299148
IC50 (functional) = 2.2 ug ml-1 50% antitrypanosomal activity against Trypanosoma cruzi ChEMBL. 12086492
IC50 (functional) = 2.2 ug ml-1 50% antitrypanosomal activity against Trypanosoma cruzi ChEMBL. 12086492
IC50 (functional) = 16.2 ug ml-1 Cytotoxic effect in rat skeletal muscle myoblast L6 cells ChEMBL. 12086492
Inhibition (binding) = 65 % Inhibition of p56 Lck tyrosine kinase at 200 ug/mL ChEMBL. 12086492
Inhibition (binding) = 65 % Inhibition of p56 Lck tyrosine kinase at 200 ug/mL ChEMBL. 12086492
Zone of inhibition (functional) = 4 mM Zone of inhibition from the edge of a circular filter disk impregnated with test substance, against Ustilago violacea (antifungal activity) ChEMBL. 12086492
Zone of inhibition (functional) = 4 mM Zone of inhibition from the edge of a circular filter disk impregnated with test substance, against Eurotium repens (antifungal activity) ChEMBL. 12086492

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 12086492
Trypanosoma brucei gambiense 12086492
Plasmodium falciparum ChEMBL23 12086492

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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