Detailed information for compound 1375159

Basic information

Technical information
  • TDR Targets ID: 1375159
  • Name: (2-ethoxy-4-formylphenyl) 4-acetamidobenzenes ulfonate
  • MW: 363.385 | Formula: C17H17NO6S
  • H donors: 1 H acceptors: 4 LogP: 2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc(C=O)ccc1OS(=O)(=O)c1ccc(cc1)NC(=O)C
  • InChi: 1S/C17H17NO6S/c1-3-23-17-10-13(11-19)4-9-16(17)24-25(21,22)15-7-5-14(6-8-15)18-12(2)20/h4-11H,3H2,1-2H3,(H,18,20)
  • InChiKey: KWURALNTHDDNSZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2-ethoxy-4-formyl-phenyl) 4-acetamidobenzenesulfonate
  • 4-acetamidobenzenesulfonic acid (2-ethoxy-4-formylphenyl) ester
  • 4-acetamidobenzenesulfonic acid (2-ethoxy-4-formyl-phenyl) ester
  • (2-ethoxy-4-methanoyl-phenyl) 4-acetamidobenzenesulfonate
  • 2-ethoxy-4-formylphenyl 4-(acetylamino)benzenesulfonate
  • MLS000574718
  • SMR000196147
  • ZINC02142320

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1139 0.1139
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0104 0.3686 0.3686
Echinococcus multilocularis ectonucleotide 0.0087 0.2829 0.3301
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.8572 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1139 0.1328
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0104 0.3686 0.3686
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.053 0.5
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0062 0.1511 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0062 0.1511 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.3686 0.3686
Leishmania major endonuclease G, putative 0.0062 0.1511 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.053 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.053 0.5
Trypanosoma brucei endonuclease G, putative 0.0062 0.1511 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.053 0.5
Onchocerca volvulus 0.0104 0.3686 0.3686
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1139 0.1328
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0062 0.1511 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.3686 0.43
Brugia malayi endonuclease G, mitochondrial precursor 0.0062 0.1511 0.1511
Loa Loa (eye worm) hypothetical protein 0.0104 0.3686 0.3686
Schistosoma mansoni alpha-glucosidase 0.0169 0.7133 0.7133
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0224 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.8572 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.8572 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.8572 0.8572
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.053 0.5
Schistosoma mansoni hypothetical protein 0.0224 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1139 0.1139
Onchocerca volvulus 0.0224 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.3686 0.43
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.8572 0.8572
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.3686 0.43
Onchocerca volvulus 0.0104 0.3686 0.3686
Loa Loa (eye worm) hypothetical protein 0.0087 0.2829 0.2829
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.053 0.0619
Trypanosoma brucei endonuclease G, putative 0.0062 0.1511 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1139 0.1139
Trypanosoma cruzi endonuclease G, putative 0.0062 0.1511 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1139 0.1328
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.053 0.5
Echinococcus granulosus ectonucleotide 0.0087 0.2829 0.3301
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0087 0.2829 0.3301
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.3686 0.43
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1139 0.1139
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0087 0.2829 0.3301
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.053 0.053
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0104 0.3686 0.3686
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.053 0.5
Schistosoma mansoni alpha-glucosidase 0.0169 0.7133 0.7133
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.053 0.0619
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.3686 0.43
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.3686 0.43
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.3686 0.43
Onchocerca volvulus 0.0114 0.4215 0.4215
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1139 0.1139
Echinococcus granulosus Endonuclease G 0.0062 0.1511 0.1762
Loa Loa (eye worm) hypothetical protein 0.0104 0.3686 0.3686
Echinococcus multilocularis Endonuclease G 0.0062 0.1511 0.1762
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1139 0.1328
Trypanosoma brucei endonuclease G, putative 0.0062 0.1511 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.3686 0.43
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0062 0.1511 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.053 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.053 0.053
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.053 0.5
Schistosoma mansoni alpha glucosidase 0.0044 0.053 0.053
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.053 0.5
Trypanosoma cruzi endonuclease G, putative 0.0062 0.1511 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.3686 0.43
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0104 0.3686 0.3686
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.3686 0.43
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0104 0.3686 0.3686
Schistosoma mansoni endonuclease related 0.0062 0.1511 0.1511
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.053 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0104 0.3686 0.43

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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