Detailed information for compound 106065

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 643.681 | Formula: C32H41N3O11
  • H donors: 3 H acceptors: 4 LogP: 2.59 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc([nH]2)C)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)/C(=N/OCCN1CCOCC1)/C
  • InChi: 1S/C32H41N3O11/c1-17-7-9-21(33-17)29(38)45-27-25(37)31(46-32(4,5)28(27)40-6)43-22-10-8-20-24(36)23(30(39)44-26(20)18(22)2)19(3)34-42-16-13-35-11-14-41-15-12-35/h7-10,25,27-28,31,33,36-37H,11-16H2,1-6H3/b34-19+/t25-,27+,28-,31-/m1/s1
  • InChiKey: YVQCXXUFXZFBFU-BKIPLYLXSA-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
Echinococcus multilocularis non lysosomal glucosylceramidase 0.166 0.7923 0.6808
Loa Loa (eye worm) ceramide glucosyltransferase 0.1919 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.1159 0.3903 1
Schistosoma mansoni ceramide glucosyltransferase 0.1919 1 1
Echinococcus granulosus ceramide glucosyltransferase 0.1919 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.1159 0.3903 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.1159 0.3903 0.0629
Echinococcus multilocularis bile acid beta glucosidase 0.166 0.7923 0.6808
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.1159 0.3903 0.0629
Schistosoma mansoni bile acid beta-glucosidase-related 0.166 0.7923 0.7178
Trichomonas vaginalis glucosylceramidase, putative 0.1159 0.3903 1
Trichomonas vaginalis glucosylceramidase, putative 0.0802 0.1031 0.1027
Trichomonas vaginalis glucosylceramidase, putative 0.1159 0.3903 1
Echinococcus granulosus bile acid beta glucosidase 0.166 0.7923 0.6808
Trichomonas vaginalis glucosylceramidase, putative 0.1159 0.3903 1
Trichomonas vaginalis glucosylceramidase, putative 0.1159 0.3903 1
Schistosoma mansoni ceramide glucosyltransferase 0.1919 1 1
Onchocerca volvulus Glucosylceramidase homolog 0.0761 0.0702 0.0702
Schistosoma mansoni bile acid beta-glucosidase-related 0.166 0.7923 0.7178
Echinococcus multilocularis ceramide glucosyltransferase 0.1919 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0802 0.1031 0.1027
Loa Loa (eye worm) hypothetical protein 0.112 0.3592 0.0151
Giardia lamblia Ceramide glucosyltransferase 0.087 0.1579 0.5
Echinococcus granulosus non lysosomal glucosylceramidase 0.166 0.7923 0.6808
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.1919 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.15 ug ml-1 Antibacterial activity against Staphylococcus aureus 011HT3 strain ChEMBL. 10450985
MIC (functional) = 0.3 ug ml-1 Antibacterial activity against ofloxacin, oxacillin and erythromycin resistant Staphylococcus aureus strain 011GO76 ChEMBL. 10450985
MIC (functional) = 0.3 ug ml-1 Antibacterial activity against oxacillin and teicoplanin resistant S. epidermidis 012GO39 strain ChEMBL. 10450985
MIC (functional) = 1.2 ug ml-1 Antibacterial activity against Streptococcus pyogenes 02A1UC1 strain ChEMBL. 10450985
MIC (functional) = 10 ug ml-1 Antibacterial activity against vancomycin, teicoplanin and erythromycin resistant Enterococcus faecium 02D31P2 strain ChEMBL. 10450985
MIC (functional) = 40 ug ml-1 Antibacterial activity against Staphylococcus aureus novobiocin resistant strain 011HT1 ChEMBL. 10450985
Ratio (binding) = 2 Ratio of IC50 compared to novobiocin in E. coli DNA gyrase supercoiling assay ChEMBL. 10450985
Ratio (binding) = 2 Ratio of IC50 compared to novobiocin in E. coli DNA gyrase supercoiling assay ChEMBL. 10450985

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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