Detailed information for compound 1499059

Basic information

Technical information
  • TDR Targets ID: 1499059
  • Name: N-(2,5-dimethylphenyl)-2-[6-[(4-methoxyphenyl )methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]ac etamide
  • MW: 417.522 | Formula: C21H27N3O4S
  • H donors: 1 H acceptors: 3 LogP: 2.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CN1CCCN(S1(=O)=O)CC(=O)Nc1cc(C)ccc1C
  • InChi: 1S/C21H27N3O4S/c1-16-5-6-17(2)20(13-16)22-21(25)15-24-12-4-11-23(29(24,26)27)14-18-7-9-19(28-3)10-8-18/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,22,25)
  • InChiKey: CAHOZOTUQUVSSN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[1,1-diketo-6-(4-methoxybenzyl)-1,2,6-thiadiazinan-2-yl]-N-(2,5-dimethylphenyl)acetamide
  • N-(2,5-dimethylphenyl)-2-[6-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]ethanamide
  • G348-0805
  • NCGC00130375-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, putative 0.0077 0.4479 0.4395
Trypanosoma brucei pyruvate dehydrogenase E1 beta subunit, putative 0.0077 0.4479 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PD-HE1Beta 0.0077 0.4479 1
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0077 0.4479 1
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate synthase Dxs1 (1-deoxyxylulose-5-phosphate synthase) (DXP synthase) (DXPS) 0.0054 0.2543 0.5
Schistosoma mansoni transketolase 0.0054 0.2543 0.5529
Leishmania major transketolase 0.0054 0.2543 0.5529
Chlamydia trachomatis oxoisovalerate dehydrogenase subunits alpha/beta 0.0061 0.3087 0.6787
Trypanosoma brucei chrX additional, unordered contigs 0.0054 0.2543 0.5529
Toxoplasma gondii pyruvate dehydrogenase E1 component, beta subunit, putative 0.0054 0.2543 0.5529
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1661 0.3493
Loa Loa (eye worm) 2-oxoglutarate dehydrogenase E1 component 0.0025 0.0149 0.0149
Echinococcus multilocularis pyruvate dehydrogenase 0.0077 0.4479 1
Entamoeba histolytica transketolase, putative 0.0054 0.2543 1
Mycobacterium ulcerans 1-deoxy-D-xylulose-5-phosphate synthase 0.0054 0.2543 1
Leishmania major 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0054 0.2543 0.5529
Mycobacterium ulcerans transketolase 0.0054 0.2543 1
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, mitochondrial 0.0077 0.4479 0.4395
Brugia malayi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor 0.0054 0.2543 0.243
Echinococcus multilocularis transketolase 0.0054 0.2543 0.5529
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0054 0.2543 0.5529
Echinococcus granulosus pyruvate dehydrogenase 0.0077 0.4479 1
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate synthase, putative 0.0054 0.2543 0.5529
Schistosoma mansoni hypothetical protein 0.0043 0.1661 0.3493
Echinococcus multilocularis transketolase 0.0054 0.2543 0.5529
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0054 0.2543 0.5529
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Mycobacterium tuberculosis Transketolase Tkt (TK) 0.0054 0.2543 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.2543 0.2543
Plasmodium vivax pyruvate dehydrogenase E1 component subunit beta, putative 0.0077 0.4479 1
Trypanosoma cruzi transketolase, putative 0.0054 0.2543 0.5529
Echinococcus granulosus transketolase 0.0054 0.2543 0.5529
Chlamydia trachomatis 1-deoxy-D-xylulose-5-phosphate synthase 0.0054 0.2543 0.5529
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0077 0.4479 1
Entamoeba histolytica transketolase, putative 0.0054 0.2543 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.4479 0.4479
Plasmodium falciparum pyruvate dehydrogenase E1 component subunit beta 0.0077 0.4479 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1661 0.3493
Trypanosoma cruzi transketolase, putative 0.0054 0.2543 0.5529
Treponema pallidum 1-deoxy-D-xylulose-5-phosphate synthase 0.0054 0.2543 0.5
Echinococcus granulosus transketolase 0.0054 0.2543 0.5529
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0054 0.2543 0.5529
Brugia malayi hypothetical protein 0.0043 0.1661 0.1535
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE DXS1 (1-DEOXYXYLULOSE-5-PHOSPHATE SYNTHASE) (DXP SYNTHASE) (DXPS) 0.0054 0.2543 1
Toxoplasma gondii 1-deoxy-D-xylulose-5-phosphate synthase 0.0054 0.2543 0.5529
Plasmodium falciparum 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0054 0.2543 0.5529
Schistosoma mansoni transketolase 0.0054 0.2543 0.5529
Leishmania major pyruvate dehydrogenase E1 beta subunit, putative 0.0077 0.4479 1
Entamoeba histolytica transketolase, putative 0.0054 0.2543 1
Trypanosoma brucei transketolase, putative 0.0054 0.2543 0.5529
Loa Loa (eye worm) 2-oxoisovalerate dehydrogenase subunit beta 0.0054 0.2543 0.2543
Chlamydia trachomatis transketolase 0.0054 0.2543 0.5529
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1661 0.3493
Toxoplasma gondii transketolase 0.0054 0.2543 0.5529
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E1 component, beta subunit BkdB 0.0054 0.2543 0.5
Wolbachia endosymbiont of Brugia malayi transketolase 0.0054 0.2543 0.5529
Schistosoma mansoni pyruvate dehydrogenase (lipoamide) 0.0077 0.4479 1
Mycobacterium leprae Probable transketolase Tkt (TK) 0.0054 0.2543 1
Brugia malayi transketolase 0.0054 0.2543 0.243
Chlamydia trachomatis pyruvate dehydrogenase subunit beta 0.0077 0.4479 1
Mycobacterium ulcerans pyruvate dehydrogenase E1 component subunit PdhB 0.0054 0.2543 1
Entamoeba histolytica transketolase, chloroplast, putative 0.0054 0.2543 1
Plasmodium vivax 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0054 0.2543 0.5529
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate synthase 0.0054 0.2543 0.5529
Loa Loa (eye worm) hypothetical protein 0.0077 0.4479 0.4479
Trichomonas vaginalis transketolase, putative 0.0054 0.2543 0.5
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0054 0.2543 0.5529
Wolbachia endosymbiont of Brugia malayi pyruvate dehydrogenase subunit beta 0.0077 0.4479 1
Onchocerca volvulus 0.0059 0.2938 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 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) 18.3564 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) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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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