Detailed information for compound 1520537

Basic information

Technical information
  • TDR Targets ID: 1520537
  • Name: N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H -1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl propanamide
  • MW: 404.506 | Formula: C18H20N4O3S2
  • H donors: 3 H acceptors: 4 LogP: 2.27 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNC(=O)CC(c1cccs1)Sc1[nH]nc(n1)c1ccc(cc1)OC
  • InChi: 1S/C18H20N4O3S2/c1-25-13-6-4-12(5-7-13)17-20-18(22-21-17)27-15(14-3-2-10-26-14)11-16(24)19-8-9-23/h2-7,10,15,23H,8-9,11H2,1H3,(H,19,24)(H,20,21,22)
  • InChiKey: FTYJATVCDCFAGM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(2-thienyl)propanamide
  • N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]-3-(2-thienyl)propanamide
  • N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]-3-(2-thienyl)propionamide
  • N-(2-hydroxyethyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-thiophen-2-yl-propanamide
  • MLS000672398
  • N-(2-hydroxyethyl)-3-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-3-(2-thienyl)propanamide
  • SMR000296006

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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) cytochrome b 0.0576 0.5 0.5
Toxoplasma gondii apocytochrome b, putative 0.0576 0.5 0.5
Plasmodium vivax cytochrome b 0.0576 0.5 0.5
Plasmodium falciparum cytochrome b 0.0576 0.5 0.5
Schistosoma mansoni cytochrome b 0.0576 0.5 0.5
Toxoplasma gondii cytochrome b 0.0576 0.5 0.5
Schistosoma mansoni cytochrome b 0.0576 0.5 0.5
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0576 0.5 0.5
Echinococcus granulosus cytochrome B 0.0576 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.7686 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 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

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

No literature references available for this target.

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