Detailed information for compound 776782

Basic information

Technical information
  • TDR Targets ID: 776782
  • Name: 1-[3-ethylsulfanyl-6-(3-methylthiophen-2-yl)- 6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7- yl]ethanone
  • MW: 398.502 | Formula: C19H18N4O2S2
  • H donors: 0 H acceptors: 4 LogP: 3.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSc1nnc2c(n1)OC(N(c1c2cccc1)C(=O)C)c1sccc1C
  • InChi: 1S/C19H18N4O2S2/c1-4-26-19-20-17-15(21-22-19)13-7-5-6-8-14(13)23(12(3)24)18(25-17)16-11(2)9-10-27-16/h5-10,18H,4H2,1-3H3
  • InChiKey: WLQLHBWUVUSEJK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[3-ethylsulfanyl-6-(3-methyl-2-thienyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
  • 1-[3-(ethylthio)-6-(3-methyl-2-thienyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
  • NCGC00099926-01
  • Oprea1_179154
  • AN-655/13869023
  • STK326279

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0697 0.7736 1
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.0467 0.3897 0.3897
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.0467 0.3897 0.3897
Schistosoma mansoni serine/threonine kinase 0.0697 0.7736 0.7736
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.0697 0.7736 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Brugia malayi Protein kinase domain containing protein 0.0697 0.7736 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.8913 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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

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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