Detailed information for compound 1834989

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 718.614 | Formula: C36H30O16
  • H donors: 10 H acceptors: 14 LogP: 3.92 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC(=O)[C@H](OC(=O)C1=Cc2ccc(c(c2C(C1c1ccc(c(c1)O)O)C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)O)O)Cc1ccc(c(c1)O)O
  • InChi: 1S/C36H30O16/c37-20-5-1-15(9-24(20)41)11-27(33(45)46)51-35(49)19-13-17-4-8-23(40)32(44)30(17)31(29(19)18-3-7-22(39)26(43)14-18)36(50)52-28(34(47)48)12-16-2-6-21(38)25(42)10-16/h1-10,13-14,27-29,31,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29?,31?/m1/s1
  • InChiKey: CLZDRNKNWXDFQT-UNTSIKIQSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens jun proto-oncogene Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442

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
Brugia malayi hypothetical protein 0.008 0.6336 0.555
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0101 0.894 0.894
Echinococcus granulosus serine threonine protein kinase nrc 0.0028 0.0143 0.0143
Echinococcus multilocularis jun protein 0.0101 0.894 0.894
Echinococcus granulosus serine/threonine protein kinase 0.0028 0.0143 0.0143
Echinococcus multilocularis rac serine:threonine kinase 0.0028 0.0143 0.0143
Schistosoma mansoni jun-related protein 0.0082 0.6669 0.662
Loa Loa (eye worm) hypothetical protein 0.0099 0.8608 0.8309
Brugia malayi bZIP transcription factor family protein 0.0101 0.894 0.8713
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0028 0.0143 0.0143
Onchocerca volvulus 0.008 0.6336 0.5
Entamoeba histolytica protein kinase, putative 0.0041 0.1768 0.1648
Schistosoma mansoni hypothetical protein 0.0082 0.6669 0.662
Entamoeba histolytica protein kinase, putative 0.0041 0.1768 0.1648
Entamoeba histolytica protein kinase, putative 0.0041 0.1768 0.1648
Echinococcus granulosus jun protein 0.0101 0.894 0.894
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0028 0.0143 0.0143
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0101 0.894 0.894

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.6 uM Inhibition of transcription factor AP-1 binding to oligonucleotide containing TPA-responsive element in TPA-activated human HeLa cells after 1 hr by ELISA ChEMBL. 24491635

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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