Detailed information for compound 1283276

Basic information

Technical information
  • TDR Targets ID: 1283276
  • Name: N-[3-(dimethylsulfamoyl)phenyl]-2-(3-morpholi n-4-ylquinoxalin-2-yl)oxyacetamide
  • MW: 471.529 | Formula: C22H25N5O5S
  • H donors: 1 H acceptors: 5 LogP: 1.65 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)S(=O)(=O)N(C)C)COc1nc2ccccc2nc1N1CCOCC1
  • InChi: 1S/C22H25N5O5S/c1-26(2)33(29,30)17-7-5-6-16(14-17)23-20(28)15-32-22-21(27-10-12-31-13-11-27)24-18-8-3-4-9-19(18)25-22/h3-9,14H,10-13,15H2,1-2H3,(H,23,28)
  • InChiKey: GZTMBGCHTPVDSN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-(dimethylsulfamoyl)phenyl]-2-(3-morpholinoquinoxalin-2-yl)oxy-acetamide
  • N-[3-(dimethylsulfamoyl)phenyl]-2-[(3-morpholino-2-quinoxalinyl)oxy]acetamide
  • N-[3-(dimethylsulfamoyl)phenyl]-2-(3-morpholin-4-ylquinoxalin-2-yl)oxy-ethanamide
  • SMR000247930
  • T5271623
  • MLS000393836

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Thioredoxin reductase 0.0046 0.0076 0.564
Entamoeba histolytica protein kinase, putative 0.0047 0.0135 0.051
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0076 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.2459 0.2401
Toxoplasma gondii thioredoxin reductase 0.0046 0.0076 0.5
Plasmodium falciparum thioredoxin reductase 0.0046 0.0076 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.2064 0.2003
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0047 0.0135 1
Leishmania major isopentenyl-diphosphate delta-isomerase, putative,isomerase, putative 0.0121 0.2637 1
Plasmodium falciparum glutathione reductase 0.0046 0.0076 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.2064 0.2003
Entamoeba histolytica hypothetical protein, conserved 0.0056 0.0412 0.1564
Mycobacterium tuberculosis Possible L-lactate dehydrogenase (cytochrome) LldD2 0.0338 1 1
Mycobacterium tuberculosis Probable reductase 0.0104 0.2064 0.2003
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0056 0.0412 1
Mycobacterium ulcerans L-lactate dehydrogenase (cytochrome) LldD2 0.0338 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0056 0.0412 0.1314
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0056 0.0412 1
Brugia malayi phosphoinositide-dependent protein kinase I 0.0047 0.0135 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.2064 0.2003
Entamoeba histolytica isopentenyl-diphosphate delta-isomerase, putative 0.0121 0.2637 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.2459 0.2401
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0056 0.0412 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0097 0.2344
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0047 0.0135 0.3264
Giardia lamblia Rrm3p helicase 0.0056 0.0412 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0056 0.0412 0.1564
Schistosoma mansoni hypothetical protein 0.0056 0.0412 0.118
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0097 0.2344
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0056 0.0412 0.1314
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.2459 0.2401
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0047 0.0135 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.2064 0.2003
Trichomonas vaginalis conserved hypothetical protein 0.0056 0.0412 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0056 0.0412 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0056 0.0412 0.1314
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0047 0.0135 0.3264
Trypanosoma brucei isopentenyl-diphosphate delta-isomerase (type II) 0.0121 0.2637 1
Treponema pallidum hypothetical protein 0.0338 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0047 0.0135 0.0385
Brugia malayi Protein kinase domain containing protein 0.0047 0.0135 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.2459 0.0498
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0056 0.0412 1
Brugia malayi glutathione reductase 0.0046 0.0076 0.564
Plasmodium vivax glutathione reductase, putative 0.0046 0.0076 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0056 0.0412 0.1314
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.2064 0.2003

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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 Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 39.8107 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) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.