Detailed information for compound 1386064

Basic information

Technical information
  • TDR Targets ID: 1386064
  • Name: [2,5-diacetyloxy-6-(acetyloxymethyl)-3-(pyrid ine-3-carbonylamino)oxan-4-yl] acetate
  • MW: 452.412 | Formula: C20H24N2O10
  • H donors: 1 H acceptors: 6 LogP: -0.26 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)OCC1OC(OC(=O)C)C(C(C1OC(=O)C)OC(=O)C)NC(=O)c1cccnc1
  • InChi: 1S/C20H24N2O10/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(20(32-15)31-13(4)26)22-19(27)14-6-5-7-21-8-14/h5-8,15-18,20H,9H2,1-4H3,(H,22,27)
  • InChiKey: JUXCRMPAZJANBT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2,5-diacetoxy-6-(acetoxymethyl)-3-(pyridine-3-carbonylamino)tetrahydropyran-4-yl] acetate
  • acetic acid [2,5-diacetoxy-6-(acetoxymethyl)-3-[[oxo-(3-pyridyl)methyl]amino]-4-tetrahydropyranyl] ester
  • acetic acid [2,5-diacetoxy-6-(acetoxymethyl)-3-(pyridine-3-carbonylamino)tetrahydropyran-4-yl] ester
  • [2,5-diacetyloxy-6-(acetyloxymethyl)-3-(pyridin-3-ylcarbonylamino)oxan-4-yl] ethanoate
  • T0507-8017
  • Oprea1_201113
  • 1,3,4,6-tetra-O-acetyl-2-deoxy-2-[(3-pyridinylcarbonyl)amino]hexopyranose
  • MLS000666553
  • SMR000268873

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0044 0.0199 0.0738
Echinococcus multilocularis sodium:myo inositol cotransporter 0.1878 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0065 0.0204
Brugia malayi Bromodomain containing protein 0.0083 0.0408 0.1535
Trichomonas vaginalis conserved hypothetical protein 0.0007 0 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0103 0.0099
Schistosoma mansoni cpg binding protein 0.0035 0.015 0.0146
Echinococcus multilocularis high affinity choline transporter 1 0.0479 0.2524 0.2521
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.0171 0.0168
Schistosoma mansoni cpg binding protein 0.0035 0.015 0.0146
Loa Loa (eye worm) hypothetical protein 0.006 0.0284 0.1076
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0 0.5
Trypanosoma cruzi ISWI complex protein 0.0017 0.0051 0.5
Leishmania major hypothetical protein, conserved 0.0017 0.0051 0.5
Trypanosoma brucei ISWI complex protein 0.0017 0.0051 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0284 0.1076
Echinococcus granulosus solute carrier family 5 0.1878 1 1
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0082 0.0272
Brugia malayi Bromodomain containing protein 0.0042 0.0185 0.0643
Schistosoma mansoni high-affinity choline transporter 0.0479 0.2524 0.2521
Echinococcus multilocularis solute carrier family 5 0.1878 1 1
Echinococcus granulosus methyl CpG binding domain protein 2 0.0019 0.0061 0.0058
Schistosoma mansoni bromodomain containing protein 0.0071 0.034 0.0336
Loa Loa (eye worm) hypothetical protein 0.0019 0.0065 0.0204
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0061 0.0058
Trichomonas vaginalis conserved hypothetical protein 0.0007 0 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0014 0.001
Loa Loa (eye worm) hypothetical protein 0.0077 0.0374 0.1433
Echinococcus multilocularis sodium:glucose cotransporter 2 0.1878 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.0171 0.0168
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0064 0.02
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0065 0.0061
Schistosoma mansoni sodium/solute symporter 0.0479 0.2524 0.2521
Trypanosoma cruzi ISWI complex protein 0.0017 0.0051 0.5
Echinococcus granulosus zinc finger protein 0.0023 0.0086 0.0082
Trichomonas vaginalis conserved hypothetical protein 0.0007 0 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0066 0.0317 0.0313
Echinococcus granulosus high affinity choline transporter 1 0.0479 0.2524 0.2521
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0064 0.0159
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0067 0.0319 0.0315
Trichomonas vaginalis conserved hypothetical protein 0.0007 0 0.5
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0019 0.0061 0.0058
Echinococcus multilocularis zinc finger protein 0.0023 0.0086 0.0082
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0479 0.2524 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0065 0.0061
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0014 0.001
Echinococcus granulosus sodium:glucose cotransporter 2 0.1878 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0182 0.0632
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0064 0.006
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0284 0.1039
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.0064 0.006
Trichomonas vaginalis conserved hypothetical protein 0.0007 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0019 0.0065 0.0061
Onchocerca volvulus 0.0479 0.2524 1
Schistosoma mansoni hypothetical protein 0.0017 0.0051 0.0048
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0479 0.2524 0.2521
Echinococcus granulosus geminin 0.0196 0.1009 0.1006
Schistosoma mansoni hypothetical protein 0.0022 0.0082 0.0079
Trichomonas vaginalis helicase, putative 0.0007 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0064 0.006
Echinococcus multilocularis cpg binding protein 0.0035 0.015 0.0146
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0129 0.046
Schistosoma mansoni zinc finger protein 0.0017 0.0051 0.0048
Schistosoma mansoni hypothetical protein 0.0041 0.0182 0.0179
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0937 0.4972 0.4971
Echinococcus granulosus cpg binding protein 0.0035 0.015 0.0146
Brugia malayi GH02984p 0.0479 0.2524 1
Schistosoma mansoni cpg binding protein 0.0031 0.0129 0.0126
Schistosoma mansoni hypothetical protein 0.0019 0.0064 0.006
Loa Loa (eye worm) hypothetical protein 0.0479 0.2524 1
Brugia malayi Sodium:solute symporter family protein 0.0479 0.2524 1
Schistosoma mansoni hypothetical protein 0.0196 0.1009 0.1006
Echinococcus granulosus sodium:myo inositol cotransporter 0.1878 1 1
Schistosoma mansoni hypothetical protein 0.0196 0.1009 0.1006
Loa Loa (eye worm) hypothetical protein 0.0048 0.022 0.0821
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0284 0.1039
Brugia malayi PHD-finger family protein 0.0029 0.0117 0.0369
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0064 0.006
Loa Loa (eye worm) hypothetical protein 0.0041 0.0182 0.0671
Loa Loa (eye worm) hypothetical protein 0.0019 0.0064 0.02
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0067 0.0319 0.0315
Loa Loa (eye worm) hypothetical protein 0.0479 0.2524 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0 0.5
Schistosoma mansoni zinc finger protein 0.0023 0.0086 0.0082
Echinococcus granulosus GPCR family 2 0.0019 0.0064 0.006
Schistosoma mansoni hypothetical protein 0.0019 0.0064 0.006
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0064 0.0159
Schistosoma mansoni hypothetical protein 0.0019 0.0064 0.006
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0479 0.2524 0.2521
Brugia malayi CXXC zinc finger family protein 0.0031 0.0129 0.042
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0061 0.0058
Echinococcus multilocularis geminin 0.0196 0.1009 0.1006
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0103 0.0099
Loa Loa (eye worm) hypothetical protein 0.0042 0.0185 0.0683
Echinococcus granulosus histone lysine methyltransferase setb 0.0019 0.0065 0.0061
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0064 0.006
Trichomonas vaginalis conserved hypothetical protein 0.0007 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0064 0.006
Trichomonas vaginalis conserved hypothetical protein 0.0007 0 0.5
Schistosoma mansoni inositol transporter 0.1878 1 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0103 0.0099
Schistosoma mansoni inositol transporter 0.1878 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.3753 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) 10 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] 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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