Detailed information for compound 33485

Basic information

Technical information
  • TDR Targets ID: 33485
  • Name: 3-ethylsulfanyl-5-(2-fluorophenyl)-4-methyl-1 ,2,4-triazole
  • MW: 237.296 | Formula: C11H12FN3S
  • H donors: 0 H acceptors: 2 LogP: 2.4 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSc1nnc(n1C)c1ccccc1F
  • InChi: 1S/C11H12FN3S/c1-3-16-11-14-13-10(15(11)2)8-6-4-5-7-9(8)12/h4-7H,3H2,1-2H3
  • InChiKey: WMKIGWHSLMCKPM-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(ethylthio)-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
  • 116850-46-5
  • 3-(Ethylthio)-5-(2-fluorophenyl)-4-methyl-4H-1,2,4-triazole
  • 4H-1,2,4-Triazole, 3-(ethylthio)-5-(2-fluorophenyl)-4-methyl-

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
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 1.8662 1 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1202 0.0628 0.0647
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0148 0.0062 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 1.8106 0.9702 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1202 0.0628 0.0647
Loa Loa (eye worm) thymidylate synthase 1.8106 0.9702 1
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0148 0.0062 0.0064
Mycobacterium ulcerans thymidylate synthase 1.8106 0.9702 1
Chlamydia trachomatis dihydrofolate reductase 0.1202 0.0628 0.5
Brugia malayi thymidylate synthase 1.8106 0.9702 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 1.8662 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 1.8106 0.9702 1
Echinococcus multilocularis thymidylate synthase 1.8106 0.9702 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 1.8662 1 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0148 0.0062 0.0064
Echinococcus granulosus thymidylate synthase 1.8106 0.9702 1
Trichomonas vaginalis conserved hypothetical protein 0.878 0.4696 0.5
Onchocerca volvulus 1.8106 0.9702 1
Mycobacterium tuberculosis Hypothetical protein 0.878 0.4696 0.484
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 1.8662 1 0.5
Brugia malayi hypothetical protein 0.878 0.4696 0.4483
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1202 0.0628 0.0647
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 1.8662 1 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 1.8106 0.9702 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 18.6 mg kg-1 Effective dose required for antagonist activity against strychnine induced seizures in mice when administered intraperitoneally ChEMBL. 8289185
ED50 (functional) = 18.6 mg kg-1 Effective dose required for antagonist activity against strychnine induced seizures in mice when administered intraperitoneally ChEMBL. 8289185
ED50 (functional) = 100 mg kg-1 Effective dose required for antagonist activity against pentylenetetrazole-induced seizures in mice when administered intraperitoneally; Range is 50-100 ChEMBL. 8289185
ED50 (functional) = 100 mg kg-1 Effective dose required for antagonist activity against pentylenetetrazole-induced seizures in mice when administered intraperitoneally; Range is 50-100 ChEMBL. 8289185
ED50 (functional) = 200 mg kg-1 Effective dose required for antagonist activity against maximal electroshock induced seizures in mice when administered intraperitoneally; Range is 100-200 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 maximal electroshock induced seizures in mice when administered intraperitoneally; Range is 100-200 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; Range is 400-800 ChEMBL. 8289185
LD50 (ADMET) = 800 mg kg-1 Dose encompassing the 50% lethal effect was recorded when administered intraperitoneally in mice; Range is 400-800 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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