Detailed information for compound 1162981

Basic information

Technical information
  • TDR Targets ID: 1162981
  • Name: ethyl 5-[2-(3-bromopyridin-1-ium-1-yl)acetyl] -3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
  • MW: 399.256 | Formula: C17H21BrNO5+
  • H donors: 0 H acceptors: 3 LogP: 2.94 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1(CC)CC(OC1=O)(C)C(=O)C[n+]1cccc(c1)Br
  • InChi: 1S/C17H21BrNO5/c1-4-17(14(21)23-5-2)11-16(3,24-15(17)22)13(20)10-19-8-6-7-12(18)9-19/h6-9H,4-5,10-11H2,1-3H3/q+1
  • InChiKey: NUYOWYQYJOZWTG-UHFFFAOYSA-N  

Network

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Synonyms

  • ethyl 5-[2-(3-bromopyridin-1-ium-1-yl)acetyl]-3-ethyl-5-methyl-2-oxo-tetrahydrofuran-3-carboxylate
  • 5-[2-(3-bromo-1-pyridin-1-iumyl)-1-oxoethyl]-3-ethyl-5-methyl-2-oxo-3-tetrahydrofurancarboxylic acid ethyl ester
  • 5-[2-(3-bromopyridin-1-ium-1-yl)acetyl]-3-ethyl-2-keto-5-methyl-tetrahydrofuran-3-carboxylic acid ethyl ester
  • ethyl 5-[2-(3-bromopyridin-1-ium-1-yl)ethanoyl]-3-ethyl-5-methyl-2-oxo-oxolane-3-carboxylate
  • BAS 00333809
  • STOCK1S-15204

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
Giardia lamblia Histone acetyltransferase GCN5 0.0044 0.169 0.5
Schistosoma mansoni zinc finger protein 0.0026 0.0466 0.0466
Loa Loa (eye worm) MH2 domain-containing protein 0.0134 0.7856 0.7856
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0074 0.3759 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0165 1 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.3759 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0074 0.3759 0.3759
Loa Loa (eye worm) hypothetical protein 0.005 0.2091 0.2091
Plasmodium vivax histone acetyltransferase GCN5, putative 0.005 0.2145 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.2238 0.2238
Echinococcus multilocularis transcription factor Dp 1 0.0043 0.1624 0.1624
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0275 0.0275
Loa Loa (eye worm) bromodomain containing protein 0.0024 0.032 0.032
Loa Loa (eye worm) hypothetical protein 0.0079 0.412 0.412
Echinococcus multilocularis zinc finger protein 0.0026 0.0466 0.0466
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.3759 0.5
Schistosoma mansoni hypothetical protein 0.0023 0.0275 0.0275
Plasmodium falciparum histone acetyltransferase GCN5 0.0044 0.169 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0071 0.3547 0.3547
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0074 0.3759 0.316
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0074 0.3759 0.3759
Echinococcus granulosus histone acetyltransferase KAT2B 0.005 0.2145 0.2256
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0421 0.0443
Echinococcus granulosus histone acetyltransferase KAT2B 0.0158 0.9506 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.1449 0.1525
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0074 0.3759 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.005 0.2145 0.5
Echinococcus granulosus zinc finger protein 0.0026 0.0466 0.0491
Brugia malayi Bromodomain containing protein 0.0088 0.4721 0.4215
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0071 0.3547 0.3731
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.1449 0.1449
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.005 0.2145 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0134 0.7856 0.7856
Loa Loa (eye worm) acetyltransferase 0.0165 1 1
Schistosoma mansoni bromodomain containing protein 0.0075 0.3822 0.3822
Brugia malayi Bromodomain containing protein 0.0047 0.1904 0.1127
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.3759 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0074 0.3759 0.3759
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0421 0.0421
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.005 0.2145 0.5
Brugia malayi MH2 domain containing protein 0.0134 0.7856 0.7651
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0421 0.0421
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0074 0.3759 0.3954
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.005 0.2145 0.5
Echinococcus granulosus transcription factor Dp 1 0.0043 0.1624 0.1709
Loa Loa (eye worm) hypothetical protein 0.0043 0.1637 0.1637

Activities

No activities found for this compound.

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

No literature references available for this target.

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