Detailed information for compound 2099353

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 799.129 | Formula: C51H74O7
  • H donors: 4 H acceptors: 6 LogP: 11.11 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@]([C@@H](OC(=O)/C(=C\Cc1cc(O)ccc1O)/CC/C=C(/CCC=C(C)C)\C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)(O)C
  • InChi: 1S/C51H74O7/c1-33(2)13-11-14-34(3)15-12-16-36(18-19-37-31-38(53)20-22-42(37)54)46(56)58-45(51(10,57)32-52)24-17-35(4)39-25-29-50(9)41-21-23-43-47(5,6)44(55)27-28-48(43,7)40(41)26-30-49(39,50)8/h13,15,18,20-22,26,31,35,39,43,45,52-54,57H,11-12,14,16-17,19,23-25,27-30,32H2,1-10H3/b34-15+,36-18-/t35-,39-,43+,45+,48-,49-,50+,51-/m1/s1
  • InChiKey: XTKNDUKCUUVUEV-WYQVCHQDSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Acidic alpha-glucosidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Onchocerca volvulus 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
Echinococcus granulosus 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 multilocularis 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
Brugia malayi Glycosyl hydrolases family 31 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 cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose 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
Loa Loa (eye worm) glycosyl hydrolase 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
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
Trichomonas vaginalis alpha-glucosidase, putative 0.0082 0 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0165 0.2938 0.334
Trichomonas vaginalis alpha-glucosidase, putative 0.0082 0 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0082 0 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.2938 1
Onchocerca volvulus 0.0332 0.8796 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0082 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0082 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 0.2938 0.2938
Trichomonas vaginalis sucrase-isomaltase, putative 0.0082 0 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0366 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.2938 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0082 0 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.2938 1
Schistosoma mansoni alpha-glucosidase 0.0332 0.8796 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0366 1 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.2938 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0366 1 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0082 0 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0082 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0082 0 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0366 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0082 0 0.5
Schistosoma mansoni alpha-glucosidase 0.0332 0.8796 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0165 0.2938 0.2938
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0082 0 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0165 0.2938 0.5
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0165 0.2938 0.2938
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0165 0.2938 0.2938

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10.1 uM Inhibition of maltase in rat intestinal mucosa pre-incubated for 40 mins using maltose substrate ChEMBL. 26287401
IC50 (functional) = 14.4 uM Cytotoxicity against human PC3 cells by MTT method ChEMBL. 26287401
IC50 (binding) = 22.5 uM Inhibition of sucrase in rat intestinal mucosa pre-incubated for 40 mins using sucrose substrate ChEMBL. 26287401
IC50 (binding) = 24.1 uM Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method ChEMBL. 26287401
IC50 (functional) = 48.4 uM Cytotoxicity against human K562 cells by MTT method ChEMBL. 26287401

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 26287401

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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