Detailed information for compound 1718701

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.463 | Formula: C20H21N3O5S
  • H donors: 1 H acceptors: 4 LogP: 1.37 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CC(=O)N2
  • InChi: 1S/C20H21N3O5S/c1-28-20(25)14-2-4-16(5-3-14)22-8-10-23(11-9-22)29(26,27)17-6-7-18-15(12-17)13-19(24)21-18/h2-7,12H,8-11,13H2,1H3,(H,21,24)
  • InChiKey: DIVPIENZXFZJHE-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 hypothetical protein 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
Brugia malayi Glycosyl hydrolases family 31 protein 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
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 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 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
Echinococcus multilocularis lysosomal alpha glucosidase 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 granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
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
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055

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
Schistosoma mansoni alpha-glucosidase 0.0169 0.3239 0.2823
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.058 0.5
Entamoeba histolytica hypothetical protein 0.0186 0.3585 1
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.058 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.058 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.3818 0.3448
Schistosoma mansoni alpha-glucosidase 0.0169 0.3239 0.2823
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.058 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.058 0.1617
Echinococcus granulosus kelch ECH associated protein 1 like 0.0488 0.9971 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.058 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.058 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.058 0.1518
Trypanosoma brucei glucosidase, putative 0.0044 0.058 1
Schistosoma mansoni hypothetical protein 0.0186 0.3585 0.3191
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.058 0.1617
Entamoeba histolytica hypothetical protein 0.0186 0.3585 1
Entamoeba histolytica hypothetical protein 0.0186 0.3585 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.058 0.1518
Echinococcus multilocularis kelch ECH associated protein 1 0.0488 0.9971 0.9969
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.058 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0186 0.3585 0.3191
Schistosoma mansoni transcription factor LCR-F1 0.0186 0.3585 0.3191
Entamoeba histolytica hypothetical protein 0.0186 0.3585 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.058 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.3818 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.3818 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.058 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.058 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0186 0.3585 0.3201
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.058 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.3818 0.3438
Echinococcus granulosus kelch ECH associated protein 1 like 0.0488 0.9971 1
Onchocerca volvulus 0.0114 0.2063 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.058 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.058 1
Schistosoma mansoni hypothetical protein 0.0489 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.3818 0.3438
Echinococcus multilocularis kelch ECH associated protein 1 0.0488 0.9971 0.9969
Echinococcus granulosus kelch ECH associated protein 1 0.0488 0.9971 1
Brugia malayi hypothetical protein 0.0186 0.3585 0.939

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 25.9 uM Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using blue-shifted dye by fluorescence assay ChEMBL. 22834902
IC50 (binding) = 36.61 uM Inhibition of wild type recombinant GAA preincubated for 5 mins measured after 45 mins using red-shifted dye by fluorescence assay ChEMBL. 22834902
Potency (functional) = 1.157 um PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 20.575 uM PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1466, AID1473, AID2293] ChEMBL. No reference
Potency (functional) = 25.9024 um PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) = 32.6092 um PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ] 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

1 literature reference was collected for this gene.

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