Detailed information for compound 225746

Basic information

Technical information
  • TDR Targets ID: 225746
  • Name: thiolane 1-oxide
  • MW: 104.171 | Formula: C4H8OS
  • H donors: 0 H acceptors: 1 LogP: 0.81 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][S+]1CCCC1
  • InChi: 1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2
  • InChiKey: ISXOBTBCNRIIQO-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • tetramethylene sulfoxide
  • 1600-44-8
  • ZINC01692442
  • InChI=1/C4H8OS/c5-6-3-1-2-4-6/h1-4H
  • TETRAHYDROTHIOPHENE-1-OXIDE
  • tetrahydrothiophene 1-oxide
  • 5-17-01-00038 (Beilstein Handbook Reference)
  • AI3-62189
  • BRN 0105274
  • EINECS 216-493-2
  • NSC 65433
  • Tetramethylene sulphoxide
  • NCIOpen2_000223
  • T22403_ALDRICH
  • NSC65433
  • Tetrahydrothiophene oxide
  • Thiophane 1-oxide
  • Thiophane monoxide
  • Thiophane oxide
  • Thiophene, tetrahydro, 1-oxide
  • Thiophene, tetrahydro-, 1-oxide
  • WLN: T5STJ AO

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Alcohol dehydrogenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase Get druggable targets OG5_127257 All targets in OG5_127257
Schistosoma japonicum Alcohol dehydrogenase class-3, putative Get druggable targets OG5_127257 All targets in OG5_127257
Neospora caninum alcohol dehydrogenase class III, putative Get druggable targets OG5_127257 All targets in OG5_127257
Schistosoma japonicum Alcohol dehydrogenase class-3, putative Get druggable targets OG5_127257 All targets in OG5_127257
Schistosoma japonicum ko:K00001 alcohol dehydrogenase [EC1.1.1.1], putative Get druggable targets OG5_127257 All targets in OG5_127257
Brugia malayi Alcohol dehydrogenase class III Get druggable targets OG5_127257 All targets in OG5_127257
Loa Loa (eye worm) alcohol dehydrogenase class III Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase AdhE2 Get druggable targets OG5_127257 All targets in OG5_127257
Toxoplasma gondii Zn-containing alcohol dehydrogenase Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD-dependent AdhB Get druggable targets OG5_127257 All targets in OG5_127257
Schistosoma mansoni alcohol dehydrogenase Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium tuberculosis Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium ulcerans zinc-type alcohol dehydrogenase AdhD Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) Get druggable targets OG5_127257 All targets in OG5_127257
Candida albicans similar to C termini of C.maltosa FDH1 and S. cerevisiae SFA1 (YDL168W) glutathione-dependent formaldehyde dehydrogenase, long-c Get druggable targets OG5_127257 All targets in OG5_127257
Onchocerca volvulus Putative alcohol dehydrogenase Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD dependent AdhB Get druggable targets OG5_127257 All targets in OG5_127257
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1 Get druggable targets OG5_127257 All targets in OG5_127257

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Putative ATP-dependent RNA helicase DDX52 Alcohol dehydrogenase   374 aa 337 aa 21.4 %
Onchocerca volvulus Alcohol dehydrogenase   374 aa 376 aa 48.9 %
Mycobacterium tuberculosis Possible dehydrogenase Alcohol dehydrogenase   374 aa 350 aa 26.0 %
Trypanosoma cruzi oxidoreductase, putative Alcohol dehydrogenase   374 aa 318 aa 20.1 %
Toxoplasma gondii quinone oxidoreductase, putative Alcohol dehydrogenase   374 aa 323 aa 23.8 %
Candida albicans likely Zinc-binding dehydrogenase, one of two genes similar to S. cerevisiae YAL060W and BDH1 (YAL060W) butanediol dehydrogenase Alcohol dehydrogenase   374 aa 366 aa 24.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0133 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0133 1 1
Echinococcus multilocularis aldo keto reductase 0.0133 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0133 1 1
Onchocerca volvulus 0.0133 1 1
Echinococcus multilocularis aldo keto reductase 0.0133 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0133 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0133 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0133 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0133 1 1
Onchocerca volvulus 0.0133 1 1
Leishmania major prostaglandin f synthase, putative 0.0133 1 1
Trypanosoma cruzi aldo-keto reductase 0.0133 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0094 0.5922 0.5922
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0133 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0133 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0133 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0133 1 1
Echinococcus granulosus aldehyde reductase 0.0094 0.5922 0.5922
Loa Loa (eye worm) oxidoreductase 0.0133 1 1
Echinococcus multilocularis aldo keto reductase 0.0133 1 1
Echinococcus granulosus aldo keto reductase 0.0133 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0133 1 1
Giardia lamblia Aldose reductase 0.0133 1 0.5
Echinococcus granulosus aldo keto reductase 0.0133 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0133 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0133 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0133 1 1
Brugia malayi Alcohol dehydrogenase class III 0.0088 0.5269 0.5269
Echinococcus granulosus aldo keto reductase 0.0133 1 1
Giardia lamblia Aldose reductase 0.0133 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0133 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0133 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0133 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0133 1 1
Mycobacterium ulcerans oxidoreductase 0.0133 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0133 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0133 1 1
Entamoeba histolytica aldose reductase, putative 0.0133 1 1
Loa Loa (eye worm) oxidoreductase 0.0133 1 1
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase 0.0088 0.5269 0.5269
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD-dependent AdhB 0.0088 0.5269 0.5269
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0133 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0133 1 1
Schistosoma mansoni aldo-keto reductase 0.0133 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0133 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0133 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0133 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0039 0 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0133 1 1
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR 0.0088 0.5269 0.5269
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0133 1 1
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1 0.0078 0.413 0.413
Schistosoma mansoni aldo-keto reductase 0.0133 1 1
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.0088 0.5269 0.5269
Onchocerca volvulus 0.0133 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0133 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0133 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0133 1 1
Plasmodium vivax aldehyde reductase, putative 0.0039 0 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0133 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0133 1 1
Onchocerca volvulus 0.0133 1 1
Trypanosoma brucei prostaglandin f synthase 0.0133 1 1
Loa Loa (eye worm) alcohol dehydrogenase class III 0.0088 0.5269 0.5269
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase AdhE2 0.0088 0.5269 0.5269
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0133 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0133 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0133 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0133 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0133 1 1
Toxoplasma gondii aldose reductase, putative 0.0133 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0133 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0133 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0133 1 1
Onchocerca volvulus Putative alcohol dehydrogenase 0.0088 0.5269 0.5269
Plasmodium falciparum aldo-keto reductase, putative 0.0039 0 0.5
Schistosoma mansoni alcohol dehydrogenase 0.0088 0.5269 0.5269
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0039 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0133 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0133 1 1
Echinococcus multilocularis aldo keto reductase 0.0133 1 1
Echinococcus multilocularis aldehyde reductase 0.0094 0.5922 0.5922
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0133 1 1
Mycobacterium tuberculosis Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0078 0.413 0.413
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) 0.0088 0.5269 0.5269
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0133 1 1
Entamoeba histolytica aldose reductase, putative 0.0133 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0133 1 1
Onchocerca volvulus 0.0133 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0133 1 1
Loa Loa (eye worm) oxidoreductase 0.0133 1 1
Mycobacterium ulcerans zinc-type alcohol dehydrogenase AdhD 0.0088 0.5269 0.5269
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0133 1 1
Schistosoma mansoni pol-related 0.0133 1 1
Loa Loa (eye worm) oxidoreductase 0.0133 1 1
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0088 0.5269 0.5269
Onchocerca volvulus 0.0133 1 1
Echinococcus granulosus hypothetical protein 0.0133 1 1
Entamoeba histolytica aldose reductase, putative 0.0133 1 1
Leishmania major aldo-keto reductase-like protein 0.0133 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 63 % In vivo inhibition of ethanol metabolism following 1 mMol/Kg p.o. ChEMBL. 6343601
Ki (binding) = 0.019 mM In vitro inhibition against horse liver alcohol dehydrogenase ChEMBL. 6343601
Ki (binding) = 0.019 mM In vitro inhibition against horse liver alcohol dehydrogenase ChEMBL. 6343601
Kii (binding) = 19 uM Intercept inhibition constant was determined against horse liver alcohol dehydrogenase in presence of ethanol ChEMBL. 6343601
Kii (binding) = 19 uM In vitro inhibitory constant against horse liver alcohol dehydrogenase was determined ChEMBL. 3155552
Kii (binding) = 19 uM Intercept inhibition constant was determined against horse liver alcohol dehydrogenase in presence of ethanol ChEMBL. 6343601
Kii (binding) = 19 uM In vitro inhibitory constant against horse liver alcohol dehydrogenase was determined ChEMBL. 3155552
Kii (binding) = 71 uM Intercept inhibition constant was determined against horse liver alcohol dehydrogenase in presence of acetaldehyde ChEMBL. 6343601
Kii (binding) = 71 uM Intercept inhibition constant was determined against horse liver alcohol dehydrogenase in presence of acetaldehyde ChEMBL. 6343601
Kii (binding) = 130 uM In vitro inhibitory constant against rat liver alcohol dehydrogenase was determined ChEMBL. 3155552
Kii (binding) = 200 uM Intercept inhibition constant was determined in vitro against purified rat liver alcohol dehydrogenase in presence of ethanol ChEMBL. 6343601
Kii (binding) = 1600 uM In vitro inhibitory constant against monkey liver alcohol dehydrogenase was determined ChEMBL. 3155552
Kii (binding) = 1600 uM In vitro inhibitory constant against monkey liver alcohol dehydrogenase was determined ChEMBL. 3155552
Kii (binding) = 340 uM kg-1 Intercept inhibition constant was determined in vivo against rat liver alcohol dehydrogenase in presence of ethanol ChEMBL. 6343601
Kii (functional) = 340 uM kg-1 The Kii was determined with varied concentrations of inhibitor and ethanol by determining blood alcohol concentration in rats ChEMBL. 3155552
Kis (binding) = 11 uM Slope inhibition constant was determined against horse liver alcohol dehydrogenase in presence of acetaldehyde ChEMBL. 6343601
Kis (binding) = 11 uM Slope inhibition constant was determined against horse liver alcohol dehydrogenase in presence of acetaldehyde ChEMBL. 6343601
Kis (binding) = 130 uM Slope inhibition constant was determined against horse liver alcohol dehydrogenase in presence of ethanol ChEMBL. 6343601
Kis (binding) = 130 uM Slope inhibition constant was determined against horse liver alcohol dehydrogenase in presence of ethanol ChEMBL. 6343601
Kis (binding) = 230 uM Slope inhibition constant was determined against purified rat liver alcohol dehydrogenase in presence of ethanol ChEMBL. 6343601
Km (binding) = 230 uM Michael menton's constant was determined against horse liver alcohol dehydrogenase in presence of acetaldehyde ChEMBL. 6343601
Km (binding) = 230 uM Michael menton's constant was determined against horse liver alcohol dehydrogenase in presence of acetaldehyde ChEMBL. 6343601
Km (binding) = 350 uM Michael menton's constant was determined in vitro against purified rat liver alcohol dehydrogenase in presence of ethanol ChEMBL. 6343601
Km (binding) = 620 uM Michael menton's constant was determined against horse liver alcohol dehydrogenase in presence of ethanol ChEMBL. 6343601
Km (binding) = 620 uM Michael menton's constant was determined against horse liver alcohol dehydrogenase in presence of ethanol ChEMBL. 6343601
Km (binding) = 2000 uM kg-1 Michael menton's constant was determined in vivo against rat liver alcohol dehydrogenase in presence of ethanol ChEMBL. 6343601
LD50 (ADMET) = 45 mM kg-1 Compound dose that causes 50% toxicity in mice was determined ChEMBL. 3155552
LD50 (ADMET) = 45 mM kg-1 Compound dose that causes 50% toxicity in mice was determined ChEMBL. 3155552

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.