Detailed information for compound 1489289

Basic information

Technical information
  • TDR Targets ID: 1489289
  • Name: 3-hydroxypyran-4-thione
  • MW: 128.149 | Formula: C5H4O2S
  • H donors: 1 H acceptors: 1 LogP: 0.58 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=c1ccocc1O
  • InChi: 1S/C5H4O2S/c6-4-3-7-2-1-5(4)8/h1-3,6H
  • InChiKey: PVQRWPNLEMQCSX-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-hydroxy-4-pyranthione

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
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0237 0.0585 0.0183
Brugia malayi prolyl oligopeptidase family protein 0.0641 0.3843 0.3843
Loa Loa (eye worm) hypothetical protein 0.0237 0.0585 0.0585
Loa Loa (eye worm) hypothetical protein 0.0237 0.0585 0.0585
Brugia malayi Carboxylesterase family protein 0.0237 0.0585 0.0585
Echinococcus multilocularis acetylcholinesterase 0.1404 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0215 0.041 0.5
Loa Loa (eye worm) carboxylesterase 0.0237 0.0585 0.0585
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0237 0.0585 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0237 0.0585 0.0183
Echinococcus granulosus para nitrobenzyl esterase 0.0237 0.0585 0.0183
Loa Loa (eye worm) hypothetical protein 0.0237 0.0585 0.0585
Echinococcus multilocularis BC026374 protein (S09 family) 0.0237 0.0585 0.0183
Echinococcus granulosus acetylcholinesterase 0.1404 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0641 0.3843 0.3579
Schistosoma mansoni acetylcholinesterase 0.0237 0.0585 0.0183
Schistosoma mansoni BC026374 protein (S09 family) 0.0237 0.0585 0.0183
Mycobacterium ulcerans carboxylesterase, LipT 0.0237 0.0585 0.5
Echinococcus multilocularis neuroligin 0.0237 0.0585 0.0183
Trichomonas vaginalis spcc417.12 protein, putative 0.0237 0.0585 0.5
Loa Loa (eye worm) hypothetical protein 0.1404 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0237 0.0585 0.0183
Mycobacterium tuberculosis Carboxylesterase LipT 0.0237 0.0585 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0641 0.3843 0.3843
Brugia malayi Carboxylesterase family protein 0.0237 0.0585 0.0585
Echinococcus multilocularis para nitrobenzyl esterase 0.0237 0.0585 0.0183
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0215 0.041 0.5
Loa Loa (eye worm) hypothetical protein 0.0237 0.0585 0.0585
Brugia malayi Carboxylesterase family protein 0.0237 0.0585 0.0585
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0215 0.041 0.5
Echinococcus granulosus neuroligin 0.0237 0.0585 0.0183
Loa Loa (eye worm) hypothetical protein 0.1404 1 1
Loa Loa (eye worm) hypothetical protein 0.0237 0.0585 0.0585
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0641 0.3843 0.3579
Schistosoma mansoni gliotactin 0.0237 0.0585 0.0183
Brugia malayi prolyl oligopeptidase family protein 0.0215 0.041 0.041
Echinococcus granulosus acetylcholinesterase 0.1404 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0237 0.0585 0.0183
Schistosoma mansoni neuroligin 3 (S09 family) 0.0237 0.0585 0.0183
Brugia malayi hypothetical protein 0.0237 0.0585 0.0585
Echinococcus granulosus BC026374 protein S09 family 0.0237 0.0585 0.0183
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0215 0.041 0.5
Loa Loa (eye worm) carboxylesterase 0.0237 0.0585 0.0585
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0641 0.3843 1
Loa Loa (eye worm) acetylcholinesterase 1 0.1404 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0237 0.0585 0.5
Loa Loa (eye worm) carboxylesterase 0.1404 1 1
Brugia malayi Carboxylesterase family protein 0.0237 0.0585 0.0585
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0237 0.0585 0.0183
Loa Loa (eye worm) hypothetical protein 0.0237 0.0585 0.0585
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0215 0.041 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1404 1 1
Loa Loa (eye worm) hypothetical protein 0.0237 0.0585 0.0585
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0237 0.0585 0.5
Echinococcus granulosus carboxylesterase 5A 0.1404 1 1
Brugia malayi Carboxylesterase family protein 0.1404 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0641 0.3843 0.3579
Echinococcus multilocularis acetylcholinesterase 0.1404 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0215 0.041 0.5
Echinococcus multilocularis carboxylesterase 5A 0.1404 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 76 uM Inhibition of human recombinant MMP2 after 30 mins ChEMBL. 21189019
IC50 (binding) = 204 uM Inhibition of recombinant anthrax lethal factor after 30 mins by fluorescence assay ChEMBL. 21189019
Inhibition (binding) = 94 % Inhibition of human recombinant 5-lipoxygenase at 1 mM after 10 mins by fluorescence assay ChEMBL. 21189019
Inhibition (binding) = 97 % Inhibition of mushroom tyrosinase at 1 mM after 10 mins ChEMBL. 21189019
Inhibition (binding) = 98 % Inhibition of human recombinant MMP3 at 1 mM after 30 mins ChEMBL. 21189019
Inhibition (binding) = 99 % Inhibition of human recombinant MMP1 at 1 mM after 30 mins ChEMBL. 21189019
Inhibition (binding) = 100 % Inhibition of human recombinant MMP9 at 1 mM after 30 mins ChEMBL. 21189019
Inhibition (binding) = 100 % Inhibition of human recombinant MMP2 at 1 mM after 30 mins ChEMBL. 21189019
Inhibition (binding) = 101 % Inhibition of recombinant anthrax lethal factor at 1 mM after 30 mins by fluorescence assay ChEMBL. 21189019
Inhibition (binding) = 102 % Inhibition of human recombinant MMP8 at 1 mM after 30 mins ChEMBL. 21189019

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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