Detailed information for compound 1389496

Basic information

Technical information
  • TDR Targets ID: 1389496
  • Name: N-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-2 -methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxa mide
  • MW: 431.462 | Formula: C20H21N3O6S
  • H donors: 1 H acceptors: 3 LogP: 2.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C1=NS(=O)(=O)N(C(=C1)C(=O)Nc1ccc(c(c1)OC)OC)C
  • InChi: 1S/C20H21N3O6S/c1-23-17(20(24)21-14-7-10-18(28-3)19(11-14)29-4)12-16(22-30(23,25)26)13-5-8-15(27-2)9-6-13/h5-12H,1-4H3,(H,21,24)
  • InChiKey: CWAYDDYERJEKHI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3,4-dimethoxyphenyl)-1,1-diketo-5-(4-methoxyphenyl)-2-methyl-1,2,6-thiadiazine-3-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Trypanosoma brucei phosphoglycerate kinase Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Trypanosoma brucei gambiense phosphoglycerate kinase, putative No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans 3-phosphoglycerate kinase similar to S. cerevisiae PGK1 (YCR012W) Get druggable targets OG5_126776 All targets in OG5_126776
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Cryptosporidium hominis phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma congolense phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Brugia malayi Phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Echinococcus multilocularis phosphoglycerate kinase 1 Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Cryptosporidium parvum phosphoglycerate kinase 1 Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma cruzi phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126776 All targets in OG5_126776
Schistosoma japonicum ko:K00927 phosphoglycerate kinase [EC2.7.2.3], putative Get druggable targets OG5_126776 All targets in OG5_126776
Entamoeba histolytica phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Toxoplasma gondii phosphoglycerate kinase PGKI Get druggable targets OG5_126776 All targets in OG5_126776
Candida albicans 3-phosphoglycerate kinase similar to S. cerevisiae PGK1 (YCR012W) Get druggable targets OG5_126776 All targets in OG5_126776
Plasmodium berghei phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Toxoplasma gondii phosphoglycerate kinase PGKII Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania donovani phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Plasmodium falciparum phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Treponema pallidum phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania major phosphoglycerate kinase B, cytosolic Get druggable targets OG5_126776 All targets in OG5_126776
Echinococcus granulosus phosphoglycerate kinase 1 Get druggable targets OG5_126776 All targets in OG5_126776
Mycobacterium leprae Probable phosphoglycerate kinase Pgk Get druggable targets OG5_126776 All targets in OG5_126776
Plasmodium knowlesi phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Babesia bovis phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma cruzi phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Theileria parva phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Schistosoma mansoni phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania infantum phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania major phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Plasmodium vivax phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei gambiense phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Neospora caninum Phosphoglycerate kinase (EC 2.7.2.3), related Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania mexicana phosphoglycerate kinase B, cytosolic Get druggable targets OG5_126776 All targets in OG5_126776
Plasmodium yoelii phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania infantum phosphoglycerate kinase B, cytosolic Get druggable targets OG5_126776 All targets in OG5_126776
Trichomonas vaginalis phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma congolense phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania braziliensis PGKC, phosphoglycerate kinase C Get druggable targets OG5_126776 All targets in OG5_126776
Leishmania mexicana phosphoglycerate kinase C, glycosomal Get druggable targets OG5_126776 All targets in OG5_126776
Chlamydia trachomatis phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Giardia lamblia Phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma brucei gambiense phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium ulcerans phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Trypanosoma congolense phosphoglycerate kinase Get druggable targets OG5_126776 All targets in OG5_126776
Trichomonas vaginalis phosphoglycerate kinase, putative Get druggable targets OG5_126776 All targets in OG5_126776
Neospora caninum hypothetical protein Get druggable targets OG5_126776 All targets in OG5_126776
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0206 0.1872 1
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0206 0.1872 0.5
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0206 0.1872 0.5
Loa Loa (eye worm) hypothetical protein 0.0204 0.1854 0.3657
Trypanosoma brucei phosphoglycerate kinase 0.0206 0.1872 1
Brugia malayi MH2 domain containing protein 0.0144 0.1228 0.5283
Loa Loa (eye worm) hypothetical protein 0.018 0.1608 0.2223
Loa Loa (eye worm) hypothetical protein 0.0206 0.1872 0.3766
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0206 0.1872 0.5
Echinococcus multilocularis phosphoglycerate kinase 1 0.0206 0.1872 0.0315
Brugia malayi Muscleblind-like protein 0.018 0.1608 0.8068
Plasmodium vivax phosphoglycerate kinase, putative 0.0206 0.1872 0.5
Entamoeba histolytica phosphoglycerate kinase, putative 0.0206 0.1872 0.5
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0206 0.1872 1
Schistosoma mansoni phosphoglycerate kinase 0.0206 0.1872 1
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0206 0.1872 0.5
Schistosoma mansoni phosphoglycerate kinase 0.0206 0.1872 1
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0206 0.1872 0.5
Mycobacterium ulcerans phosphoglycerate kinase 0.0206 0.1872 1
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.03 0.2862 0.1494
Giardia lamblia Phosphoglycerate kinase 0.0206 0.1872 0.5
Plasmodium falciparum phosphoglycerate kinase 0.0206 0.1872 0.5
Treponema pallidum phosphoglycerate kinase 0.0206 0.1872 0.5
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0206 0.1872 0.5
Loa Loa (eye worm) hypothetical protein 0.028 0.2653 0.8325
Leishmania major phosphoglycerate kinase B, cytosolic 0.0206 0.1872 1
Brugia malayi Phosphoglycerate kinase 0.0206 0.1872 1
Leishmania major phosphoglycerate kinase C, glycosomal 0.0206 0.1872 1
Loa Loa (eye worm) hypothetical protein 0.0307 0.2939 1
Loa Loa (eye worm) hypothetical protein 0.018 0.1608 0.2223
Chlamydia trachomatis phosphoglycerate kinase 0.0206 0.1872 0.5
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0206 0.1872 1
Trypanosoma brucei phosphoglycerate kinase 0.0206 0.1872 1
Echinococcus granulosus phosphoglycerate kinase 1 0.0206 0.1872 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Phosphoglycerate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3535 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 17.7828 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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) 31.6228 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 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 JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) 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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