Detailed information for compound 157426

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.374 | Formula: C22H18O7
  • H donors: 4 H acceptors: 5 LogP: 3.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)O[C@@H]1Cc2ccc(c(c2O[C@H]1c1ccc(c(c1)O)O)O)O
  • InChi: 1S/C22H18O7/c23-15-8-6-13(10-17(15)25)20-18(28-22(27)12-4-2-1-3-5-12)11-14-7-9-16(24)19(26)21(14)29-20/h1-10,18,20,23-26H,11H2/t18-,20+/m1/s1
  • InChiKey: IIKUVEBKROVLLI-QUCCMNQESA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 glucosylceramidase, putative 0.0174 0.452 0.1027
Plasmodium vivax hypothetical protein, conserved 0.0061 0 0.5
Echinococcus granulosus ceramide glucosyltransferase 0.0232 0.6856 0.656
Echinococcus multilocularis ceramide glucosyltransferase 0.0232 0.6856 0.656
Echinococcus granulosus non lysosomal glucosylceramidase 0.0203 0.5672 0.5264
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.7624 1
Schistosoma mansoni bile acid beta-glucosidase-related 0.0203 0.5672 0.5264
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0252 0.7624 0.7574
Echinococcus multilocularis lysosomal alpha glucosidase 0.0311 1 1
Schistosoma mansoni bile acid beta-glucosidase-related 0.0203 0.5672 0.5264
Loa Loa (eye worm) ceramide glucosyltransferase 0.0232 0.6856 0.679
Echinococcus granulosus beta galactosidase 0.016 0.3963 0.3394
Loa Loa (eye worm) hypothetical protein 0.016 0.3963 0.3836
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.7624 1
Schistosoma mansoni beta-galactosidase 0.016 0.3963 0.3394
Schistosoma mansoni alpha-glucosidase 0.0311 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0311 1 1
Onchocerca volvulus 0.0311 1 1
Loa Loa (eye worm) hypothetical protein 0.0274 0.854 0.8509
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0061 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.452 0.1027
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.7624 1
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.7624 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0252 0.7624 0.2443
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.7624 1
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0082 0.0861 0.5
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0232 0.6856 0.4612
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.7624 1
Echinococcus multilocularis non lysosomal glucosylceramidase 0.0203 0.5672 0.5264
Giardia lamblia Ceramide glucosyltransferase 0.0105 0.1776 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0311 1 1
Schistosoma mansoni ceramide glucosyltransferase 0.0232 0.6856 0.656
Schistosoma mansoni ceramide glucosyltransferase 0.0232 0.6856 0.656
Echinococcus granulosus bile acid beta glucosidase 0.0203 0.5672 0.5264
Loa Loa (eye worm) hypothetical protein 0.0137 0.3037 0.289
Echinococcus multilocularis bile acid beta glucosidase 0.0203 0.5672 0.5264
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0082 0.0861 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0311 1 1
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0082 0.0861 0.5
Schistosoma mansoni alpha-glucosidase 0.0311 1 1
Echinococcus multilocularis beta galactosidase 0.016 0.3963 0.3394

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) uM Inhibitory concentration of the compound against Xanthine oxidase; Not active at 50 ug/mL concentration ChEMBL. 12873513
IC50 (binding) NA 0 uM Inhibitory concentration of the compound against Xanthine oxidase; Not active at 50 ug/mL concentration ChEMBL. 12873513
IC50 (binding) = 77.76 uM Inhibition of yeast Alpha-glucosidase ChEMBL. 12873513
SC50 (binding) = 11.53 uM Free radical scavenging assessed as DPPH colour reduction ChEMBL. 12873513

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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