Detailed information for compound 1155195

Basic information

Technical information
  • TDR Targets ID: 1155195
  • Name: 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-me thylsulfonylphenyl)but-2-enoyl]oxyethyl-trime thylazanium
  • MW: 478.554 | Formula: C24H29FNO6S+
  • H donors: 0 H acceptors: 4 LogP: 3.18 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)OC/C(=C(/c1cccc(c1)F)\C(=O)OCC[N+](C)(C)C)/c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C24H29FNO6S/c1-17(27)32-16-22(18-9-11-21(12-10-18)33(5,29)30)23(19-7-6-8-20(25)15-19)24(28)31-14-13-26(2,3)4/h6-12,15H,13-14,16H2,1-5H3/q+1/b23-22+
  • InChiKey: KANXCRHIQNIRTB-GHVJWSGMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(Z)-4-acetoxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethyl-ammonium
  • 2-[(Z)-4-acetoxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-1-oxobut-2-enoxy]ethyl-trimethylammonium
  • 2-[(Z)-4-acetoxy-2-(3-fluorophenyl)-3-(4-mesylphenyl)but-2-enoyl]oxyethyl-trimethyl-ammonium
  • 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethyl-azanium

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 hypothetical protein 0.0337 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.35 0.6558
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0079 0.0079
Echinococcus multilocularis thyroid hormone receptor alpha 0.002 0.0079 0.0079
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.0079 0.0079
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0259 0.5
Schistosoma mansoni bromodomain containing protein 0.0129 0.3472 0.3472
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0075 0.179 0.179
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.0079 0.0079
Echinococcus granulosus FTZ F1 alpha 0.002 0.0079 0.0079
Brugia malayi Bromodomain containing protein 0.0152 0.4219 0.7936
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.0079 0.0079
Schistosoma mansoni hypothetical protein 0.0042 0.0755 0.0755
Trypanosoma cruzi ISWI complex protein 0.0031 0.0415 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0187 0.5296 0.5296
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0527 0.0527
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0018 0 0.5
Echinococcus granulosus lamin dm0 0.0027 0.0273 0.0273
Loa Loa (eye worm) hypothetical protein 0.0026 0.0259 0.0345
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0079 0.0079
Brugia malayi hypothetical protein 0.0129 0.35 0.6558
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0079 0.0079
Schistosoma mansoni lamin 0.0027 0.0273 0.0273
Entamoeba histolytica hypothetical protein 0.0075 0.179 0.5
Echinococcus multilocularis lamin 0.0027 0.0273 0.0273
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0273 0.0372
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1315 1
Schistosoma mansoni hypothetical protein 0.0031 0.0415 0.0415
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0259 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0527 0.0527
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.0079 0.0079
Schistosoma mansoni zinc finger protein 0.004 0.0688 0.0688
Loa Loa (eye worm) hypothetical protein 0.0129 0.35 0.6558
Entamoeba histolytica hypothetical protein 0.0075 0.179 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0121 0.3244 0.3244
Loa Loa (eye worm) hypothetical protein 0.0144 0.3946 0.7414
Loa Loa (eye worm) hypothetical protein 0.0027 0.0273 0.0372
Echinococcus granulosus zinc finger protein 0.004 0.0688 0.0688
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0273 0.0372
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0187 0.5296 0.5296
Echinococcus multilocularis geminin 0.0337 1 1
Onchocerca volvulus 0.0027 0.0273 0.0567
Onchocerca volvulus 0.0027 0.0273 0.0567
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0187 0.5296 0.5296
Schistosoma mansoni methyl-cpg binding protein mbd 0.0035 0.0527 0.0527
Loa Loa (eye worm) hypothetical protein 0.0087 0.2158 0.3985
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0187 0.5296 0.5296
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.1315 1
Schistosoma mansoni zinc finger protein 0.0031 0.0415 0.0415
Schistosoma mansoni methyl-cpg binding protein mbd 0.0035 0.0527 0.0527
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1315 0.1315
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0259 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.0079 0.0079
Echinococcus granulosus fetal alzheimer antigen falz 0.0046 0.0877 0.0877
Onchocerca volvulus Huntingtin homolog 0.0129 0.35 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0187 0.5296 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1315 1
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0079 0.0079
Entamoeba histolytica hypothetical protein 0.0075 0.179 0.5
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0079 0.0079
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0079 0.0079
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.0079 0.0079
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0035 0.0527 0.0527
Schistosoma mansoni nuclear hormone receptor 0.002 0.0079 0.0079
Echinococcus granulosus methyl CpG binding domain protein 2 0.0035 0.0527 0.0527
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0075 0.179 0.179
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0079 0.0079
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0073 0.173 0.173
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.0079 0.0079
Onchocerca volvulus Huntingtin homolog 0.0129 0.35 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.1885 0.3462
Schistosoma mansoni hypothetical protein 0.0337 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0079 0.0079
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0079 0.0079
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.0079 0.0079
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0527 0.0527
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0073 0.173 0.173
Echinococcus multilocularis musashi 0.0027 0.0273 0.0273
Brugia malayi hypothetical protein 0.0075 0.179 0.328
Brugia malayi PHD-finger family protein 0.0051 0.1028 0.1819
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0079 0.0079
Loa Loa (eye worm) PHD-finger family protein 0.0042 0.0755 0.1296
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0079 0.0079
Trypanosoma cruzi ISWI complex protein 0.0031 0.0415 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.0273 0.0273
Brugia malayi hypothetical protein 0.0026 0.0259 0.0345
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0079 0.0079
Leishmania major hypothetical protein, conserved 0.0031 0.0415 0.1482
Echinococcus multilocularis zinc finger protein 0.004 0.0688 0.0688
Schistosoma mansoni lamin 0.0027 0.0273 0.0273
Loa Loa (eye worm) bromodomain containing protein 0.0036 0.0566 0.0934
Entamoeba histolytica hypothetical protein 0.0075 0.179 0.5
Trichomonas vaginalis ferritin, putative 0.0018 0 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0273 0.0372
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0046 0.0877 0.0877
Schistosoma mansoni thyroid hormone receptor 0.002 0.0079 0.0079
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0018 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0187 0.5296 0.5296
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0187 0.5296 0.5296
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0079 0.0079
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0079 0.0079
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1315 0.1315
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0187 0.5296 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1315 0.1315
Loa Loa (eye worm) hypothetical protein 0.0026 0.0258 0.0343
Schistosoma mansoni thyroid hormone receptor 0.002 0.0079 0.0079
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.0079 0.0079
Treponema pallidum bacterioferrin (TpF1) 0.0018 0 0.5
Brugia malayi Bromodomain containing protein 0.0078 0.1881 0.3454
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1315 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0046 0.0877 0.0877
Schistosoma mansoni hypothetical protein 0.0075 0.179 0.179
Brugia malayi intermediate filament protein 0.0027 0.0273 0.0372
Echinococcus granulosus intermediate filament protein 0.0027 0.0273 0.0273
Loa Loa (eye worm) hypothetical protein 0.0083 0.2036 0.3752
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.0079 0.0079
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.1315 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0527 0.0527
Trypanosoma brucei ISWI complex protein 0.0031 0.0415 1
Schistosoma mansoni transcription factor LCR-F1 0.0075 0.179 0.179
Echinococcus multilocularis lamin dm0 0.0027 0.0273 0.0273
Loa Loa (eye worm) hypothetical protein 0.0035 0.0527 0.0859
Schistosoma mansoni coup transcription factor 0.002 0.0079 0.0079
Echinococcus granulosus lamin 0.0027 0.0273 0.0273
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0121 0.3244 0.3244
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1315 0.1315
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.1315 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0079 0.0079
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0187 0.5296 0.5296

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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