Detailed information for compound 1444803

Basic information

Technical information
  • TDR Targets ID: 1444803
  • Name: 5-(1,3-benzodioxol-5-yl)-N-butyl-2-methyl-1,1 -dioxo-1,2,6-thiadiazine-3-carboxamide
  • MW: 365.404 | Formula: C16H19N3O5S
  • H donors: 1 H acceptors: 3 LogP: 1.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNC(=O)C1=CC(=NS(=O)(=O)N1C)c1ccc2c(c1)OCO2
  • InChi: 1S/C16H19N3O5S/c1-3-4-7-17-16(20)13-9-12(18-25(21,22)19(13)2)11-5-6-14-15(8-11)24-10-23-14/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,17,20)
  • InChiKey: HUFKDBQYQBXJGE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(1,3-benzodioxol-5-yl)-N-butyl-1,1-diketo-2-methyl-1,2,6-thiadiazine-3-carboxamide
  • NCGC00120467-01
  • E135-0966

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 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
Echinococcus multilocularis tumor protein p63 0.0749 1 1
Loa Loa (eye worm) brahma associated protein 0.0356 0.3687 1
Chlamydia trachomatis SWIB complex protein 0.0356 0.3687 0.5
Schistosoma mansoni hypothetical protein 0.0356 0.3687 1
Trypanosoma cruzi hypothetical protein, conserved 0.0127 0 0.5
Chlamydia trachomatis DNA topoisomerase I 0.0356 0.3687 0.5
Brugia malayi brahma associated protein 60 kDa 0.0356 0.3687 1
Onchocerca volvulus 0.0356 0.3687 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0356 0.3687 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0356 0.3687 1
Trypanosoma brucei hypothetical protein, conserved 0.0127 0 0.5
Schistosoma mansoni brg-1 associated factor 0.0356 0.3687 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0356 0.3687 0.3687
Schistosoma mansoni hypothetical protein 0.0356 0.3687 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0127 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0127 0 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0356 0.3687 1
Echinococcus granulosus SWI:SNF matrix associated 0.0356 0.3687 0.3687
Echinococcus multilocularis SWI:SNF matrix associated 0.0356 0.3687 0.3687
Leishmania major hypothetical protein, conserved 0.0127 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0127 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0127 0 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0356 0.3687 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0127 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0356 0.3687 0.3687
Trichomonas vaginalis conserved hypothetical protein 0.0356 0.3687 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0127 0 0.5
Leishmania major hypothetical protein, conserved 0.0127 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0127 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0127 0 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0356 0.3687 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0127 0 0.5
Leishmania major hypothetical protein, conserved 0.0127 0 0.5
Schistosoma mansoni hypothetical protein 0.0356 0.3687 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0356 0.3687 0.3687
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0356 0.3687 1
Leishmania major hypothetical protein, conserved 0.0127 0 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0356 0.3687 0.3687
Plasmodium vivax hypothetical protein, conserved 0.0356 0.3687 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0127 0 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0356 0.3687 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0127 0 0.5
Leishmania major hypothetical protein, conserved 0.0127 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.0356 0.3687 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0127 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.581 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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

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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