Detailed information for compound 981111

Basic information

Technical information
  • TDR Targets ID: 981111
  • Name: (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3R ,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl) oxan-2-yl]oxymethyl]piperidine-3,4,5-triol
  • MW: 355.338 | Formula: C13H25NO10
  • H donors: 9 H acceptors: 8 LogP: -4.56 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1N[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C13H25NO10/c15-1-4-7(17)10(20)8(18)5(14-4)3-23-13-12(22)11(21)9(19)6(2-16)24-13/h4-22H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-,13-/m1/s1
  • InChiKey: VCIPQQCYKMORDY-KBYFLBCBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]piperidine-3,4,5-triol
  • (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]piperidine-3,4,5-triol
  • (2R,3R,4S,5S,6R)-2-methylol-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]piperidine-3,4,5-triol
  • .beta.-D-glucopyranoside, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-piperidinyl]methyl
  • AIDS-011258
  • AIDS011258

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Sucrase-isomaltase Starlite/ChEMBL References
Homo sapiens glucosidase, alpha Starlite/ChEMBL References
Rattus norvegicus Acidic alpha-glucosidase Starlite/ChEMBL References
Oryctolagus cuniculus Glycogen debranching enzyme Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Glycogen debranching enzyme, putative Get druggable targets OG5_128837 All targets in OG5_128837
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128837 All targets in OG5_128837
Echinococcus multilocularis glycogen debranching enzyme Get druggable targets OG5_128837 All targets in OG5_128837
Candida albicans similar to S. cerevisiae GDB1 (YPR184W) glycogen debranching enzyme Get druggable targets OG5_128837 All targets in OG5_128837
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 mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K00705 4-alpha-glucanotransferase [EC2.4.1.25], putative Get druggable targets OG5_128837 All targets in OG5_128837
Trichomonas vaginalis glycogen debranching enzyme, putative Get druggable targets OG5_128837 All targets in OG5_128837
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
Entamoeba histolytica glycogen debranching enzyme, putative Get druggable targets OG5_128837 All targets in OG5_128837
Trichomonas vaginalis glycogen debranching enzyme, putative Get druggable targets OG5_128837 All targets in OG5_128837
Brugia malayi Amylo-alpha-1,6-glucosidase family protein Get druggable targets OG5_128837 All targets in OG5_128837
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Toxoplasma gondii Amylo-alpha-1,6-glucosidase Get druggable targets OG5_128837 All targets in OG5_128837
Brugia malayi hypothetical protein Get druggable targets OG5_128837 All targets in OG5_128837
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128837 All targets in OG5_128837
Cryptosporidium hominis glycine-rich protein 2 (GRP2) Get druggable targets OG5_128837 All targets in OG5_128837
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128837 All targets in OG5_128837
Echinococcus granulosus glycogen debranching enzyme Get druggable targets OG5_128837 All targets in OG5_128837
Cryptosporidium parvum Gdb1p; glycogen debranching enzyme Get druggable targets OG5_128837 All targets in OG5_128837
Brugia malayi Glycosyl hydrolases 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
Candida albicans hypothetical 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
Loa Loa (eye worm) amylo-alpha-1,6-glucosidase Get druggable targets OG5_128837 All targets in OG5_128837
Neospora caninum glycogen debranching enzyme, putative Get druggable targets OG5_128837 All targets in OG5_128837
Giardia lamblia 4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase Get druggable targets OG5_128837 All targets in OG5_128837
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Glycogen debranching enzyme, putative Get druggable targets OG5_128837 All targets in OG5_128837
Schistosoma japonicum Glycogen debranching enzyme, putative Get druggable targets OG5_128837 All targets in OG5_128837
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase 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
Candida albicans similar to S. cerevisiae GDB1 (YPR184W) glycogen debranching enzyme Get druggable targets OG5_128837 All targets in OG5_128837
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], 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
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
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0342 0.5584 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0194 0.2602 0.2525
Toxoplasma gondii pyruvate carboxylase 0.0194 0.2602 0.2839
Brugia malayi flavodoxin family protein 0.0116 0.1054 0.1054
Chlamydia trachomatis sulfite reductase 0.0072 0.0163 0.0276
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0103 0.079 0.4246
Brugia malayi FAD binding domain containing protein 0.0072 0.0163 0.0163
Echinococcus multilocularis muscleblind protein 1 0.0165 0.203 0.1946
Schistosoma mansoni cytochrome P450 reductase 0.0116 0.1054 0.108
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0194 0.2602 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0342 0.5584 0.627
Echinococcus multilocularis lysosomal alpha glucosidase 0.0563 1 1
Trichomonas vaginalis conserved hypothetical protein 0.008 0.0333 0.1792
Loa Loa (eye worm) FAD binding domain-containing protein 0.0072 0.0163 0.0163
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0194 0.2604 0.2841
Loa Loa (eye worm) FAD binding domain-containing protein 0.0116 0.1054 0.1054
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0116 0.1054 0.1184
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0125 0.1235 0.6641
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0194 0.2604 0.2841
Giardia lamblia Hypothetical protein 0.0103 0.079 0.2352
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0087 0.0461 0.2477
Schistosoma mansoni hypothetical protein 0.0113 0.0989 0.1005
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0125 0.1235 0.6641
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0157 0.186 1
Brugia malayi Amylo-alpha-1,6-glucosidase family protein 0.0157 0.186 0.186
Schistosoma mansoni alpha glucosidase 0.0125 0.1235 0.1285
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0116 0.1054 0.1184
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0194 0.2602 0.2922
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0069 0.0104 0.0117
Schistosoma mansoni alpha-glucosidase 0.0501 0.8765 0.984
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0194 0.2602 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0368 0.6092 1
Leishmania major acetyl-CoA carboxylase, putative 0.0508 0.8906 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0194 0.2602 0.4661
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0069 0.0104 0.0117
Echinococcus multilocularis methionine synthase reductase 0.0072 0.0163 0.006
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0069 0.0104 0.0186
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0194 0.2602 1
Trypanosoma cruzi hypothetical protein, conserved 0.0125 0.1235 0.2211
Echinococcus multilocularis glycogen debranching enzyme 0.0157 0.186 0.1774
Echinococcus granulosus neutral alpha glucosidase AB 0.0125 0.1235 0.1143
Entamoeba histolytica glycogen debranching enzyme, putative 0.0157 0.186 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0069 0.0104 0.0186
Onchocerca volvulus 0.0446 0.7652 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0194 0.2602 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0563 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0125 0.1235 0.1235
Trypanosoma cruzi hypothetical protein, conserved 0.0125 0.1235 0.2211
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0162 0.1971 0.2213
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0116 0.1054 0.1184
Trichomonas vaginalis sulfite reductase, putative 0.0116 0.1054 0.5671
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0508 0.8906 0.8894
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0194 0.2602 0.2922
Trichomonas vaginalis maltase-glucoamylase, putative 0.0125 0.1235 0.6641
Brugia malayi FAD binding domain containing protein 0.0116 0.1054 0.1054
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0194 0.2602 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.0315 0.5028 0.9004
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0162 0.1971 0.2213
Loa Loa (eye worm) hypothetical protein 0.0165 0.203 0.203
Trichomonas vaginalis alpha-glucosidase, putative 0.0125 0.1235 0.6641
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0508 0.8906 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0125 0.1235 0.6641
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.049 0.8549 0.8549
Leishmania major cytochrome P450 reductase, putative 0.0103 0.079 0.0887
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0116 0.1054 0.0961
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0116 0.1054 0.3804
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0194 0.2602 0.2525
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0116 0.1054 0.05
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0125 0.1235 0.6641
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0116 0.1054 0.0961
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0072 0.0163 0.0067
Leishmania major alpha glucosidase II subunit, putative 0.0125 0.1235 0.1387
Giardia lamblia 4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase 0.0157 0.186 1
Giardia lamblia Nitric oxide synthase, inducible 0.0103 0.079 0.2352
Schistosoma mansoni pyruvate carboxylase 0.0194 0.2602 0.2839
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0116 0.1054 0.1888
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0125 0.1235 0.6641
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0194 0.2602 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0069 0.0104 0.0186
Loa Loa (eye worm) hypothetical protein 0.0157 0.186 0.186
Brugia malayi Muscleblind-like protein 0.0165 0.203 0.203
Trichomonas vaginalis alpha-glucosidase, putative 0.0125 0.1235 0.6641
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0116 0.1054 0.0961
Toxoplasma gondii Amylo-alpha-1,6-glucosidase 0.0157 0.186 0.1995
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0194 0.2602 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0116 0.1054 0.1888
Trichomonas vaginalis alpha-glucosidase, putative 0.0125 0.1235 0.6641
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0194 0.2602 0.2922
Trichomonas vaginalis alpha-glucosidase, putative 0.0125 0.1235 0.6641
Trypanosoma brucei glucosidase, putative 0.0125 0.1235 0.1387
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0116 0.1054 0.1184
Loa Loa (eye worm) hypothetical protein 0.0116 0.1054 0.1054
Mycobacterium ulcerans hypothetical protein 0.018 0.2337 0.894
Echinococcus granulosus lysosomal alpha glucosidase 0.0563 1 1
Trypanosoma brucei acetyl-CoA carboxylase 0.0508 0.8906 1
Echinococcus granulosus muscleblind protein 0.0165 0.203 0.1946
Leishmania major carboxylase, putative 0.0194 0.2602 0.2922
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0069 0.0104 0.0117
Schistosoma mansoni acetyl-CoA carboxylase 0.0508 0.8906 1
Leishmania major p450 reductase, putative 0.0116 0.1054 0.1184
Schistosoma mansoni hypothetical protein 0.0201 0.2755 0.3012
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0194 0.2602 0.4661
Loa Loa (eye worm) amylo-alpha-1,6-glucosidase 0.0076 0.0251 0.0251
Mycobacterium tuberculosis Conserved hypothetical protein 0.018 0.2337 0.894
Loa Loa (eye worm) hypothetical protein 0.0165 0.203 0.203
Schistosoma mansoni alpha-glucosidase 0.0501 0.8765 0.984
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0116 0.1054 0.1184
Echinococcus granulosus methionine synthase reductase 0.0072 0.0163 0.006
Echinococcus multilocularis neutral alpha glucosidase AB 0.0125 0.1235 0.1143
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0342 0.5584 1
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0508 0.8906 0.8894
Trichomonas vaginalis alpha-glucosidase, putative 0.0125 0.1235 0.6641
Brugia malayi Glycosyl hydrolases family 31 protein 0.0125 0.1235 0.1235
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0157 0.186 1
Mycobacterium ulcerans pyruvate carboxylase 0.0194 0.2602 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0508 0.8906 1
Leishmania major mitochondrial DNA polymerase beta 0.0342 0.5584 0.627
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0162 0.1971 0.3529
Echinococcus multilocularis muscleblind protein 0.0165 0.203 0.1946
Trypanosoma cruzi p450 reductase, putative 0.0116 0.1054 0.1888
Echinococcus granulosus glycogen debranching enzyme 0.0157 0.186 0.1774
Echinococcus multilocularis lysosomal alpha glucosidase 0.0563 1 1
Brugia malayi Carboxyl transferase domain containing protein 0.049 0.8549 0.8549
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0116 0.1054 0.0961
Trypanosoma brucei unspecified product 0.0127 0.1274 0.143
Chlamydia trachomatis biotin carboxylase 0.0176 0.2246 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0125 0.1235 0.1285
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0116 0.1054 0.1888
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0368 0.6092 1

Activities

Activity type Activity value Assay description Source Reference
AUC (functional) = 340.8 mg.hr/dL Hypoglycemic effect in starch-challenged ICR mouse assessed as glucose AUC at 10 mg/kg, po by glucose oxidase method (Rvb = 430.1 +/- 44.7 mg.hr/dL) ChEMBL. 23993676
IC50 (binding) = 0.38 uM Inhibition of rat intestinal brush border membrane maltase ChEMBL. 18595718
IC50 (binding) = 0.6 uM Inhibition of rat intestinal brush border membrane isomaltase ChEMBL. 18595718
IC50 (binding) = 2.6 uM Inhibition of rat intestinal brush border membrane sucrase ChEMBL. 18595718
IC50 (binding) = 6.1 uM Inhibition of rabbit muscle amylo-1,6-glucosidase ChEMBL. 18595718
IC50 (binding) = 18 uM Inhibition of human lysosomal alpha-glucosidase ChEMBL. 18595718
Inhibition (binding) < 50 % Inhibition of human lysosomal beta-glucosidase at 1000 uM ChEMBL. 18595718

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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