Detailed information for compound 1391458

Basic information

Technical information
  • TDR Targets ID: 1391458
  • Name: 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N -(5-methyl-1,2-oxazol-3-yl)acetamide
  • MW: 267.308 | Formula: C10H13N5O2S
  • H donors: 2 H acceptors: 4 LogP: 1.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1n[nH]c(n1)SCC(=O)Nc1noc(c1)C
  • InChi: 1S/C10H13N5O2S/c1-3-7-12-10(14-13-7)18-5-9(16)11-8-4-6(2)17-15-8/h4H,3,5H2,1-2H3,(H,11,15,16)(H,12,13,14)
  • InChiKey: WIFWMVFXNDTRAF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methylisoxazol-3-yl)acetamide
  • 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)thio]-N-(5-methyl-3-isoxazolyl)acetamide
  • 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)thio]-N-(5-methylisoxazol-3-yl)acetamide
  • 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)ethanamide
  • EU-0019018
  • ZINC00032544
  • A2272/0095770
  • 2-[(5-Ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-3-isoxazolyl)acetamide
  • Acetamide, 2-(5-ethyl-4H-1,2,4-triazol-3-ylthio)-N-(5-methyl-3-isoxazolyl)-
  • TimTec1_003463
  • 2-(5-Ethyl-1H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
  • MLS000085827
  • SMR000020956

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
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
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0304 0.5404 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0304 0.5404 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0304 0.5404 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0304 0.5404 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0042 0.0652 0.1207
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0304 0.5404 1
Onchocerca volvulus 0.0042 0.0652 0.9835
Loa Loa (eye worm) FKBP5 protein 0.0304 0.5404 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0042 0.0652 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0652 0.1207
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0304 0.5404 1
Leishmania major fk506-binding protein 1-like protein 0.0304 0.5404 1
Onchocerca volvulus 0.0043 0.0663 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.031 0.5499 0.5499
Echinococcus multilocularis 0.0042 0.0652 0.0652
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0304 0.5404 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0304 0.5404 1
Trichomonas vaginalis fk506 binding protein, putative 0.0042 0.0652 0.1207
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0042 0.0652 0.1207
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0304 0.5404 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0042 0.0652 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Schistosoma mansoni immunophilin 0.031 0.5499 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0304 0.5404 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0042 0.0652 0.1207
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0047 0.0747 0.0747
Echinococcus granulosus FK506 binding protein 2 0.0042 0.0652 0.0652
Trichomonas vaginalis fk506-binding protein, putative 0.0042 0.0652 0.1207
Loa Loa (eye worm) hypothetical protein 0.0042 0.0652 0.1207
Loa Loa (eye worm) hypothetical protein 0.0263 0.4656 0.8617
Trichomonas vaginalis immunophilin, putative 0.0304 0.5404 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.031 0.5499 1
Schistosoma mansoni fk506 binding protein 0.0042 0.0652 0.1186
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0042 0.0652 0.1207
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0042 0.0652 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0652 0.1207
Trichomonas vaginalis fk506-binding protein, putative 0.0304 0.5404 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0304 0.5404 1
Schistosoma mansoni hypothetical protein 0.0042 0.0652 0.1186
Leishmania major peptidylprolyl isomerase-like protein 0.0304 0.5404 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.031 0.5499 0.5499
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0042 0.0652 0.0652
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0042 0.0652 0.1207
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0304 0.5404 0.9827
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0304 0.5404 0.9977
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0042 0.0652 0.5
Schistosoma mansoni immunophilin 0.0268 0.474 0.8621
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0042 0.0652 0.1207
Echinococcus multilocularis fk506 binding protein 0.0304 0.5404 0.5404
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0304 0.5404 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0268 0.474 0.474
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.031 0.5499 1
Schistosoma mansoni immunophilin 0.031 0.5499 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0304 0.5404 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0042 0.0652 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0304 0.5404 0.5404
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0042 0.0652 0.1207
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0042 0.0652 0.5
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0042 0.0652 0.5
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0042 0.0652 0.1207
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0305 0.5415 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0042 0.0652 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0652 0.1207
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0042 0.0652 0.1207
Trichomonas vaginalis fk506-binding protein, putative 0.0042 0.0652 0.1207
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0304 0.5404 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0042 0.0652 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0268 0.474 0.474
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0304 0.5404 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.8526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens ChEMBL23

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

No literature references available for this target.

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