Detailed information for compound 1433344

Basic information

Technical information
  • TDR Targets ID: 1433344
  • Name: ethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triaz ol-3-yl)sulfanyl]acetate
  • MW: 278.33 | Formula: C12H14N4O2S
  • H donors: 0 H acceptors: 4 LogP: 1.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CSc1nnc(n1C)c1cccnc1
  • InChi: 1S/C12H14N4O2S/c1-3-18-10(17)8-19-12-15-14-11(16(12)2)9-5-4-6-13-7-9/h4-7H,3,8H2,1-2H3
  • InChiKey: QBIRWUQLUNXTOM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[[4-methyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
  • 2-[[4-methyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester
  • ethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanoate
  • SMR000282005
  • ZINC00422560
  • ASN 02069977
  • MLS000712238

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
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) hypothetical protein 0.0085 0.9283 1
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0397 0.0114
Echinococcus multilocularis musashi 0.0033 0.1955 0.2325
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3456 0.4427
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.7437 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0294 0.0366
Echinococcus granulosus lamin 0.0033 0.1955 0.2325
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0294 0.0366
Trypanosoma cruzi ISWI complex protein 0.0018 0 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.1955 0.2325
Loa Loa (eye worm) hypothetical protein 0.0033 0.1955 0.1847
Schistosoma mansoni zinc finger protein 0.0024 0.0717 0.0891
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.1214 0.151
Trypanosoma cruzi ISWI complex protein 0.0018 0 0.5
Brugia malayi intermediate filament protein 0.0033 0.1955 0.0411
Echinococcus multilocularis zinc finger protein 0.0024 0.0717 0.0592
Loa Loa (eye worm) hypothetical protein 0.0052 0.4581 0.4769
Echinococcus multilocularis lamin 0.0033 0.1955 0.2325
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0294 0.0366
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0294 0.0366
Schistosoma mansoni hypothetical protein 0.0025 0.0894 0.1112
Schistosoma mansoni lamin 0.0033 0.1955 0.2432
Onchocerca volvulus 0.0033 0.1955 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.1955 0.0411
Echinococcus multilocularis lamin dm0 0.0033 0.1955 0.2325
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0894 0.0667
Brugia malayi Bromodomain containing protein 0.0046 0.3853 0.2673
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.1214 0.1287
Loa Loa (eye worm) intermediate filament protein 0.0033 0.1955 0.1847
Schistosoma mansoni bromodomain containing protein 0.0076 0.8037 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.1955 0.1847
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.7437 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3456 0.4427
Loa Loa (eye worm) hypothetical protein 0.0049 0.4261 0.4413
Echinococcus granulosus zinc finger protein 0.0024 0.0717 0.0592
Schistosoma mansoni lamin 0.0033 0.1955 0.2432
Schistosoma mansoni intermediate filament proteins 0.0033 0.1955 0.2432
Trypanosoma brucei ISWI complex protein 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.3864 0.3972
Onchocerca volvulus 0.0033 0.1955 0.5
Echinococcus granulosus lamin dm0 0.0033 0.1955 0.2325
Loa Loa (eye worm) hypothetical protein 0.0032 0.1872 0.1755
Leishmania major hypothetical protein, conserved 0.0018 0 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.1214 0.1287

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1585 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7943 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 9.285 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) 13.1154 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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