Detailed information for compound 67399

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.366 | Formula: C20H19NO9
  • H donors: 6 H acceptors: 7 LogP: -0.48 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC1OC(OCc2ccc3c(c2O)C(=O)c2c(C3=O)cccc2O)C(C(C1O)O)N
  • InChi: 1S/C20H19NO9/c21-13-17(26)18(27)19(28)30-20(13)29-6-7-4-5-9-12(14(7)23)16(25)11-8(15(9)24)2-1-3-10(11)22/h1-5,13,17-20,22-23,26-28H,6,21H2
  • InChiKey: RGCULSDUAFILML-UHFFFAOYSA-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
Toxoplasma gondii transporter, cation channel family protein 0.0056 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0056 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0056 0 0.5
Leishmania major hypothetical protein, unknown function 0.0056 0 0.5
Toxoplasma gondii hypothetical protein 0.0056 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0056 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.001 0.001
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0056 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0056 0.001 0.001
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0056 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0056 0.001 0.001
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0056 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.001 0.001
Echinococcus granulosus transient receptor potential cation channel 0.0056 0.001 0.001
Onchocerca volvulus 0.0056 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0056 0 0.5
Toxoplasma gondii hypothetical protein 0.0056 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0056 0.001 0.001
Echinococcus granulosus transient receptor potential cation channel 0.0057 1 1
Schistosoma mansoni transient receptor potential channel 0.0057 0.999 1
Echinococcus multilocularis transient receptor potential cation channel 0.0057 1 1
Schistosoma mansoni transient receptor potential channel 0.0056 0.001 0.001
Echinococcus granulosus short transient receptor potential channel 6 0.0057 0.999 0.999
Echinococcus multilocularis short transient receptor potential channel 6 0.0057 0.999 0.999
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0056 0 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0056 0 0.5
Leishmania major hypothetical protein, conserved 0.0056 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0056 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0057 1 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0056 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0056 0 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0056 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 10.5 Compound was tested for effect of glycoside on superoxide production in rat heart sarcosomes ChEMBL. 3018245
Kd (binding) = 2.07 Tested for binding affinity of the compound per DNA base pair in rat ChEMBL. 3018245
MIC (functional) = 50 ug ml-1 Compound was tested for antibacterial activity against Staph. epidermitis ATCC 12228 ChEMBL. 3018245
MIC (functional) = 50 ug ml-1 Compound was tested for antibacterial activity against Strep. pyogenes ATCC 19615 ChEMBL. 3018245
MIC (functional) = 50 ug ml-1 Compound was tested for antibacterial activity against B. cereus WSU-60 ChEMBL. 3018245
MIC (functional) = 50 ug ml-1 Compound was tested for antibacterial activity against B. subtilis ATCC E6051 ChEMBL. 3018245
MIC (functional) = 50 ug ml-1 Compound was tested for antibacterial activity against C. diphtheria WSU ChEMBL. 3018245
MIC (functional) = 100 ug ml-1 Compound was tested for antibacterial activity against S. aureus ATCC 25923 ChEMBL. 3018245
MIC (functional) = 200 ug ml-1 Compound was tested for antibacterial activity against S. aureus ATCC 9144 ChEMBL. 3018245
MIC (functional) = 200 ug ml-1 Compound was tested for antibacterial activity against S. aureus WSU-196E ChEMBL. 3018245

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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