Detailed information for compound 50321

Basic information

Technical information
  • TDR Targets ID: 50321
  • Name: ethyl 3-[(1R,10S)-10-(3-ethoxy-3-oxopropyl)-7 ,8,15,16-tetraoxadispiro[5.2.5^{9}.2^{6}]hexa decan-1-yl]propanoate
  • MW: 428.516 | Formula: C22H36O8
  • H donors: 0 H acceptors: 2 LogP: 4.14 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CC[C@@H]1CCCCC21OOC1(OO2)CCCC[C@@H]1CCC(=O)OCC
  • InChi: 1S/C22H36O8/c1-3-25-19(23)13-11-17-9-5-7-15-21(17)27-29-22(30-28-21)16-8-6-10-18(22)12-14-20(24)26-4-2/h17-18H,3-16H2,1-2H3/t17-,18+,21?,22?
  • InChiKey: QYDAFWHVLUNFFB-OTXOEQGISA-N  

Network

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Synonyms

  • ethyl 3-[(1R,10S)-10-(3-ethoxy-3-oxo-propyl)-7,8,15,16-tetraoxadispiro[5.2.5^{9}.2^{6}]hexadecan-1-yl]propanoate
  • 3-[(1R,10S)-10-(3-ethoxy-3-oxopropyl)-7,8,15,16-tetraoxadispiro[5.2.5^{9}.2^{6}]hexadecan-1-yl]propanoic acid ethyl ester
  • 3-[(1R,10S)-10-(3-ethoxy-3-keto-propyl)-7,8,15,16-tetraoxadispiro[5.2.5^{9}.2^{6}]hexadecan-1-yl]propionic acid ethyl 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
Brugia malayi Protein kinase domain containing protein 0.0112311 1 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.00388468 0.0937245 0.5
Schistosoma mansoni hypothetical protein 0.00388468 0.0937245 1
Brugia malayi Transforming growth factor beta like domain containing protein 0.00689676 0.465303 0.465303
Echinococcus granulosus tissue type plasminogen activator 0.00388468 0.0937245 0.201427
Loa Loa (eye worm) bone morphogenic protein 6 0.00689676 0.465303 0.465303
Onchocerca volvulus 0.00424306 0.137935 1
Echinococcus multilocularis anti dorsalizing morphogenetic protein 1a 0.00689676 0.465303 1
Trypanosoma cruzi hypothetical protein, conserved 0.00388468 0.0937245 0.5
Loa Loa (eye worm) hypothetical protein 0.00831982 0.640855 0.640855
Loa Loa (eye worm) hypothetical protein 0.0112311 1 1
Brugia malayi Protein kinase domain containing protein 0.00388468 0.0937245 0.0937245
Plasmodium falciparum cysteine repeat modular protein 1 0.00388468 0.0937245 0.5
Brugia malayi Fibroblast growth factor family protein 0.00831982 0.640855 0.640855
Giardia lamblia Hypothetical protein 0.00831982 0.640855 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.00388468 0.0937245 0.201427
Echinococcus granulosus anti dorsalizing morphogenetic protein 1a 0.00689676 0.465303 1
Brugia malayi Fibroblast growth factor family protein 0.00831982 0.640855 0.640855
Leishmania major hypothetical protein, conserved 0.00388468 0.0937245 0.5
Toxoplasma gondii kringle domain-containing protein 0.00388468 0.0937245 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.00388468 0.0937245 0.0937245
Loa Loa (eye worm) hypothetical protein 0.00388468 0.0937245 0.0937245
Brugia malayi Kringle domain containing protein 0.00388468 0.0937245 0.0937245
Loa Loa (eye worm) hypothetical protein 0.00831982 0.640855 0.640855

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0 % In vivo evaluation of the compound for antimalarial activity against P. berghei in percentage when administered subcutaneously in mice ChEMBL. 10212135
Activity (functional) = 0 % In vivo evaluation of the compound for antimalarial activity against P. berghei in percentage when administered orally in mice ChEMBL. 10212135
Activity (functional) = 0 % In vivo evaluation of the compound for antimalarial activity against P. berghei in percentage when administered subcutaneously in mice ChEMBL. 10212135
Activity (functional) = 0 % In vivo evaluation of the compound for antimalarial activity against P. berghei in percentage when administered orally in mice ChEMBL. 10212135
IC50 (functional) = 14 nM In vitro evaluation of the compound for antimalarial activity against P. falciparum using chloroquine resistant K1 strain ChEMBL. 10212135
IC50 (functional) = 14 nM In vitro evaluation of the compound for antimalarial activity against P. falciparum using chloroquine resistant K1 strain ChEMBL. 10212135
IC50 (functional) = 16 nM In vitro evaluation of the compound for antimalarial activity against P. falciparum using drug resistant NF54 strain ChEMBL. 10212135
IC50 (functional) = 16 nM In vitro evaluation of the compound for antimalarial activity against P. falciparum using drug resistant NF54 strain ChEMBL. 10212135

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 10212135

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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