Detailed information for compound 32854

Basic information

Technical information
  • TDR Targets ID: 32854
  • Name: 4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2 ,4-triazole
  • MW: 243.306 | Formula: C8H9N3O2S2
  • H donors: 0 H acceptors: 4 LogP: 0.38 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c(nnc1S(=O)(=O)C)c1cccs1
  • InChi: 1S/C8H9N3O2S2/c1-11-7(6-4-3-5-14-6)9-10-8(11)15(2,12)13/h3-5H,1-2H3
  • InChiKey: UVRYKOHAXXGPIY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-methyl-3-methylsulfonyl-5-(2-thienyl)-1,2,4-triazole
  • 3-mesyl-4-methyl-5-(2-thienyl)-1,2,4-triazole
  • 116850-58-9
  • 4H-1,2,4-Triazole, 4-methyl-3-(methylsulfonyl)-5-(2-thienyl)-
  • 4-Methyl-3-(methylsulfonyl)-5-(2-thienyl)-4H-1,2,4-triazole

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) thioredoxin reductase 0.0055 0.2009 0.1001
Schistosoma mansoni BC026374 protein (S09 family) 0.0037 0.112 0.0894
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0037 0.112 0.0894
Onchocerca volvulus 0.0037 0.112 0.5
Brugia malayi Carboxylesterase family protein 0.0037 0.112 0.112
Schistosoma mansoni acetylcholinesterase 0.0037 0.112 0.0894
Echinococcus granulosus BC026374 protein S09 family 0.0037 0.112 0.0894
Loa Loa (eye worm) acetylcholinesterase 1 0.022 1 1
Loa Loa (eye worm) hypothetical protein 0.022 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0126 0.5461 0.8837
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0019 0.0248 0.0248
Plasmodium falciparum thioredoxin reductase 0.0055 0.2009 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.014 0.6147 1
Mycobacterium tuberculosis Probable oxidoreductase 0.014 0.6147 1
Echinococcus multilocularis neuroligin 0.0037 0.112 0.0894
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0037 0.112 0.1478
Giardia lamblia NADH oxidase lateral transfer candidate 0.0019 0.0248 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0037 0.112 0.0894
Treponema pallidum NADH oxidase 0.0019 0.0248 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.2774 0.2591
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.2009 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.2009 0.1806
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.022 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0126 0.5461 0.8837
Plasmodium falciparum glutathione reductase 0.0055 0.2009 1
Toxoplasma gondii thioredoxin reductase 0.0055 0.2009 0.697
Loa Loa (eye worm) carboxylesterase 0.022 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.2774 0.2591
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0.0248 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.2774 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0126 0.5461 0.8837
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.2774 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0.0248 0.5
Brugia malayi glutathione reductase 0.0055 0.2009 0.2009
Brugia malayi Carboxylesterase family protein 0.0037 0.112 0.112
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.014 0.6147 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.014 0.6147 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0037 0.112 0.0894
Echinococcus multilocularis acetylcholinesterase 0.022 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0037 0.112 0.0894
Echinococcus granulosus acetylcholinesterase 0.022 1 1
Onchocerca volvulus 0.0037 0.112 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0037 0.112 0.345
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0037 0.112 0.0894
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.2774 0.2591
Echinococcus multilocularis BC026374 protein (S09 family) 0.0037 0.112 0.0894
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.2774 1
Mycobacterium tuberculosis Probable reductase 0.0126 0.5461 0.8837
Echinococcus multilocularis carboxylesterase 5A 0.022 1 1
Echinococcus granulosus neuroligin 0.0037 0.112 0.0894
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.2774 1
Loa Loa (eye worm) hypothetical protein 0.022 1 1
Echinococcus granulosus carboxylesterase 5A 0.022 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0126 0.5461 0.8837
Onchocerca volvulus 0.0037 0.112 0.5
Plasmodium vivax glutathione reductase, putative 0.0055 0.2009 1
Onchocerca volvulus 0.0037 0.112 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0055 0.2009 0.2985
Mycobacterium tuberculosis Carboxylesterase LipT 0.0037 0.112 0.1478
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0037 0.112 1
Trypanosoma brucei trypanothione reductase 0.0055 0.2009 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0037 0.112 0.0894
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.2774 0.4283
Loa Loa (eye worm) glutathione reductase 0.0055 0.2009 0.1001
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0037 0.112 0.0894
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0126 0.5461 0.8837
Brugia malayi Carboxylesterase family protein 0.0037 0.112 0.112
Schistosoma mansoni gliotactin 0.0037 0.112 0.0894
Trichomonas vaginalis spcc417.12 protein, putative 0.0037 0.112 1
Echinococcus granulosus acetylcholinesterase 0.022 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.2774 0.2591
Onchocerca volvulus 0.0037 0.112 0.5
Brugia malayi Carboxylesterase family protein 0.022 1 1
Echinococcus multilocularis acetylcholinesterase 0.022 1 1
Brugia malayi Thioredoxin reductase 0.0055 0.2009 0.2009
Leishmania major trypanothione reductase 0.0055 0.2009 0.697
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0019 0.0248 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0037 0.112 0.1478
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.2009 0.1806
Brugia malayi Carboxylesterase family protein 0.0037 0.112 0.112
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0037 0.112 0.0894
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.2009 1
Brugia malayi hypothetical protein 0.0037 0.112 0.112
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.2774 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 200 mg kg-1 Effective dose required for antagonist activity against strychnine induced seizures in mice when administered intraperitoneally ChEMBL. 8289185
ED50 (functional) > 200 mg kg-1 Effective dose required for antagonist activity against maximal electroshock induced seizures in mice when administered intraperitoneally ChEMBL. 8289185
ED50 (functional) > 200 mg kg-1 Effective dose required for antagonist activity against pentylenetetrazole-induced seizures in mice when administered intraperitoneally ChEMBL. 8289185
ED50 (functional) > 200 mg kg-1 Effective dose required for antagonist activity against 3-mercaptopropionic-acid induced seizures in mice when administered intraperitoneally ChEMBL. 8289185
ED50 (functional) > 200 mg kg-1 Effective dose required for antagonist activity against strychnine induced seizures in mice when administered intraperitoneally ChEMBL. 8289185
ED50 (functional) > 200 mg kg-1 Effective dose required for antagonist activity against maximal electroshock induced seizures in mice when administered intraperitoneally ChEMBL. 8289185
ED50 (functional) > 200 mg kg-1 Effective dose required for antagonist activity against pentylenetetrazole-induced seizures in mice when administered intraperitoneally ChEMBL. 8289185
ED50 (functional) > 200 mg kg-1 Effective dose required for antagonist activity against 3-mercaptopropionic-acid induced seizures in mice when administered intraperitoneally ChEMBL. 8289185
LD50 (ADMET) > 800 mg kg-1 Dose encompassing the 50% lethal effect was recorded when administered intraperitoneally in mice ChEMBL. 8289185
LD50 (ADMET) > 800 mg kg-1 Dose encompassing the 50% lethal effect was recorded when administered intraperitoneally in mice ChEMBL. 8289185

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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