Detailed information for compound 513694

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.417 | Formula: C26H18O7
  • H donors: 2 H acceptors: 4 LogP: 3.99 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C(c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2
  • InChi: 1S/C26H18O7/c1-31-15-8-6-7-14(13-15)20(21-23(27)16-9-2-4-11-18(16)32-25(21)29)22-24(28)17-10-3-5-12-19(17)33-26(22)30/h2-13,20,27-28H,1H3
  • InChiKey: UNBKYLFATLEILA-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
Echinococcus granulosus survival motor neuron protein 1 0.0231 1 1
Loa Loa (eye worm) TKL/MLK/ILK protein kinase 0.0192 0.8172 0.8101
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0619 0.0619
Trypanosoma cruzi endonuclease G, putative 0.002 0 0.5
Trypanosoma brucei endonuclease G, putative 0.002 0 0.5
Echinococcus multilocularis ectonucleotide 0.0028 0.0375 0.0375
Schistosoma mansoni protein kinase 0.0192 0.8172 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.1299 0.1299
Echinococcus granulosus integrin linked protein kinase 0.0192 0.8172 0.8172
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.0619 0.0757
Loa Loa (eye worm) hypothetical protein 0.0231 1 1
Trypanosoma cruzi endonuclease G, putative 0.002 0 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0619 0.0619
Schistosoma mansoni hypothetical protein 0.0071 0.2413 0.2953
Brugia malayi Thrombospondin type 1 domain containing protein 0.0071 0.2413 0.2413
Schistosoma mansoni hypothetical protein 0.0047 0.1299 0.1589
Onchocerca volvulus 0.0071 0.2413 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.0619 0.0757
Echinococcus multilocularis survival motor neuron protein 1 0.0231 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0619 0.0253
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0619 0.0619
Trypanosoma brucei endonuclease G, putative 0.002 0 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.0619 0.0757
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0619 0.0253
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0619 0.0619
Schistosoma mansoni protein kinase 0.0192 0.8172 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0619 0.0619
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.002 0 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0619 0.0619
Leishmania major endonuclease G, putative 0.002 0 0.5
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.002 0 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.0619 0.0757
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0071 0.2413 0.2118
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0619 0.0619
Onchocerca volvulus 0.0047 0.1299 0.379
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0619 0.0619
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.002 0 0.5
Brugia malayi integrin-linked kinase 0.0192 0.8172 0.8172
Schistosoma mansoni survival motor neuron protein 0.0047 0.1299 0.1589
Loa Loa (eye worm) hypothetical protein 0.0033 0.0619 0.0253
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0619 0.0619
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0619 0.0619
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0028 0.0375 0.0375
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.0619 0.0619
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0028 0.0375 0.0375
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0033 0.0619 0.0619
Echinococcus multilocularis integrin linked protein kinase 0.0192 0.8172 0.8172
Trypanosoma brucei endonuclease G, putative 0.002 0 0.5
Echinococcus granulosus ectonucleotide 0.0028 0.0375 0.0375

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -4.25 Inhibition of jack bean urease ChEMBL. 18280742
Log IC50 (binding) = 4.25 Inhibition of jack bean urease ChEMBL. 18280742

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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