Detailed information for compound 145914

Basic information

Technical information
  • TDR Targets ID: 145914
  • Name: ethyl (E)-3-[6-(hydroxymethyl)dithiin-3-yl]pr op-2-enoate
  • MW: 244.33 | Formula: C10H12O3S2
  • H donors: 1 H acceptors: 2 LogP: 1.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)/C=C/C1=CC=C(SS1)CO
  • InChi: 1S/C10H12O3S2/c1-2-13-10(12)6-5-8-3-4-9(7-11)15-14-8/h3-6,11H,2,7H2,1H3/b6-5+
  • InChiKey: XLUZJQMKIOCZQK-AATRIKPKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-3-[6-(hydroxymethyl)-3-dithiinyl]-2-propenoic acid ethyl ester
  • ethyl (E)-3-[6-(hydroxymethyl)-1,2-dithiin-3-yl]prop-2-enoate
  • (E)-3-(6-methyloldithiin-3-yl)acrylic acid ethyl ester
  • (E)-3-[6-(hydroxymethyl)-3-dithiinyl]prop-2-enoic acid ethyl ester
  • 2-Propenoic acid, 3-[6-(hydroxymethyl)-1,2-dithiin-3-yl]-, ethyl ester, (2E)-
  • AIDS-032432
  • AIDS032432

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) ATP-dependent DNA helicase 0.0039 0.1193 0.2018
Brugia malayi cytoplasmic intermediate filament protein 0.0062 0.2592 0.3731
Toxoplasma gondii exonuclease III APE 0.0059 0.2429 0.2429
Schistosoma mansoni DNA helicase recq5 0.0039 0.1193 0.1193
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.1073 0.0488
Schistosoma mansoni lamin 0.0115 0.5913 0.5913
Onchocerca volvulus 0.0115 0.5913 0.5
Echinococcus granulosus bloom syndrome protein 0.0039 0.1193 0.0616
Loa Loa (eye worm) cytochrome P450 family protein 0.0076 0.3451 0.5836
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0039 0.1193 0.1193
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0059 0.2429 0.4108
Brugia malayi intermediate filament protein 0.0115 0.5913 1
Echinococcus granulosus lamin dm0 0.0115 0.5913 0.5645
Loa Loa (eye worm) cytochrome P450 family protein 0.0076 0.3451 0.5836
Schistosoma mansoni intermediate filament proteins 0.0115 0.5913 0.5913
Mycobacterium leprae Conserved hypothetical protein 0.003 0.0615 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0115 0.5913 1
Toxoplasma gondii aldehyde dehydrogenase 0.0181 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0051 0.1898 0.321
Echinococcus multilocularis lamin dm0 0.0115 0.5913 0.5645
Trichomonas vaginalis ap endonuclease, putative 0.0059 0.2429 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0181 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0059 0.2429 0.8811
Trichomonas vaginalis ap endonuclease, putative 0.0059 0.2429 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.2081 0.3519
Brugia malayi Bloom's syndrome protein homolog 0.0039 0.1193 0.1091
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0039 0.1193 0.0616
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0059 0.2429 0.1933
Schistosoma mansoni aldehyde dehydrogenase 0.0181 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.2757 0.7989
Loa Loa (eye worm) cytochrome P450 0.003 0.0615 0.104
Echinococcus multilocularis lamin 0.0115 0.5913 0.5645
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0039 0.1193 0.0616
Onchocerca volvulus 0.0115 0.5913 0.5
Loa Loa (eye worm) hypothetical protein 0.0115 0.5913 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1193 0.2018
Loa Loa (eye worm) hypothetical protein 0.0056 0.2212 0.3741
Trypanosoma cruzi cytochrome p450-like protein, putative 0.003 0.0615 0.1782
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0059 0.2429 0.7039
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.2757 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0059 0.2429 0.6397
Loa Loa (eye worm) hypothetical protein 0.0054 0.2081 0.3519
Schistosoma mansoni ap endonuclease 0.0059 0.2429 0.2429
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0181 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0181 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0059 0.2429 0.1933
Loa Loa (eye worm) hypothetical protein 0.002 0.0000000010033 0.0000000016969
Schistosoma mansoni aldehyde dehydrogenase 0.0181 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0076 0.3451 1
Echinococcus granulosus lamin 0.0115 0.5913 0.5645
Loa Loa (eye worm) intermediate filament protein 0.0115 0.5913 1
Loa Loa (eye worm) CYP4Cod1 0.0076 0.3451 0.5836
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.2757 0.2282
Echinococcus granulosus intermediate filament protein 0.0115 0.5913 0.5645
Loa Loa (eye worm) hypothetical protein 0.0113 0.5782 0.9779
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0039 0.1193 0.2039
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0059 0.2429 0.7039
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0039 0.1193 0.3458
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0039 0.1193 0.0616
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0059 0.2429 0.1933
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0059 0.2429 1
Trypanosoma brucei cytochrome P450, putative 0.0076 0.3451 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.2757 0.4043
Leishmania major cytochrome p450-like protein 0.0076 0.3451 0.3021
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0039 0.1193 0.1193
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0181 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0059 0.2429 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0059 0.2429 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0056 0.2212 0.1702
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0059 0.2429 0.1933
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.2757 0.7553
Schistosoma mansoni ap endonuclease 0.0059 0.2429 0.2429
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0056 0.2212 0.1702
Loa Loa (eye worm) RecQ helicase 0.0039 0.1193 0.2018
Echinococcus granulosus transcription factor Dp 1 0.0037 0.1073 0.0488
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0039 0.1193 0.0616
Brugia malayi Cytochrome P450 family protein 0.0051 0.1898 0.2422
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.2757 0.7989
Brugia malayi Cytochrome P450 family protein 0.0076 0.3451 0.5352
Brugia malayi exodeoxyribonuclease III family protein 0.0059 0.2429 0.3424
Toxoplasma gondii cytochrome p450 superfamily protein 0.003 0.0615 0.0615
Entamoeba histolytica recQ family helicase, putative 0.0039 0.1193 0.4328
Brugia malayi Cytochrome P450 family protein 0.0076 0.3451 0.5352
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0039 0.1193 0.1091
Schistosoma mansoni lamin 0.0115 0.5913 0.5913
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.2757 0.2282
Mycobacterium ulcerans aldehyde dehydrogenase 0.0181 1 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0039 0.1193 0.1091
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0062 0.2592 0.4383
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.2757 0.4662
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.003 0.0615 0.1782
Trypanosoma cruzi cytochrome P450, putative 0.0076 0.3451 1
Schistosoma mansoni DNA helicase recq1 0.0039 0.1193 0.1193
Mycobacterium leprae putative cytochrome p450 0.003 0.0615 0.5
Echinococcus multilocularis bloom syndrome protein 0.0039 0.1193 0.0616
Mycobacterium ulcerans aldehyde dehydrogenase 0.0181 1 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.2757 0.2282
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0059 0.2429 0.1933
Echinococcus multilocularis musashi 0.0115 0.5913 0.5645
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0059 0.2429 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0076 0.3451 0.3021
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.2757 0.2757
Schistosoma mansoni hypothetical protein 0.003 0.0615 0.0615
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.003 0.0615 0.1782
Loa Loa (eye worm) hypothetical protein 0.0046 0.1595 0.2698
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0115 0.5913 1
Schistosoma mansoni cytochrome P450 0.003 0.0615 0.0615
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0039 0.1193 0.0616
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0059 0.2429 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 6.3 ug ml-1 Antifungal activity against cryptococcus neoformans ChEMBL. 7629803
MIC (functional) = 6.3 ug ml-1 Antifungal activity against cryptococcus neoformans ChEMBL. 7629803
MIC (functional) = 12.5 ug ml-1 Antifungal activity against candida albicans ChEMBL. 7629803
MIC (functional) = 12.5 ug ml-1 Antifungal activity against candida albicans ChEMBL. 7629803
MIC (functional) = 25 ug ml-1 Antifungal activity against aspergillus fumigatus ChEMBL. 7629803

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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