Detailed information for compound 1725505

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.48 | Formula: C26H25NO6
  • H donors: 2 H acceptors: 4 LogP: 4.5 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
  • InChi: 1S/C26H25NO6/c1-14-17(8-9-23(28)27-16-7-5-6-15(10-16)24(29)30)25(31)33-22-12-21-19(11-18(14)22)20(13-32-21)26(2,3)4/h5-7,10-13H,8-9H2,1-4H3,(H,27,28)(H,29,30)
  • InChiKey: QACHYYYUUBKCLQ-UHFFFAOYSA-N  


Substructure search Similarity search

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 histone deacetylase 1, 2 ,3, putative 0.0744 0.9602 0.5
Toxoplasma gondii histone deacetylase HDAC3 0.0744 0.9602 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.047 0.2768 0.2883
Echinococcus granulosus histone deacetylase 6 0.0681 0.804 0.729
Loa Loa (eye worm) hypothetical protein 0.047 0.2768 0.2883
Loa Loa (eye worm) hypothetical protein 0.0438 0.196 0.2041
Trypanosoma brucei histone deacetylase 1 0.0744 0.9602 1
Trichomonas vaginalis histone deacetylase, putative 0.0744 0.9602 0.5
Plasmodium falciparum histone deacetylase 1 0.0744 0.9602 1
Loa Loa (eye worm) hypothetical protein 0.047 0.2768 0.2883
Echinococcus granulosus histone deacetylase 1 0.0744 0.9602 0.945
Loa Loa (eye worm) hypothetical protein 0.047 0.2768 0.2883
Loa Loa (eye worm) hypothetical protein 0.047 0.2768 0.2883
Brugia malayi Histone deacetylase family protein 0.0681 0.804 0.7714
Echinococcus multilocularis histone deacetylase 1 0.0744 0.9602 0.945
Giardia lamblia Histone deacetylase 0.0744 0.9602 0.5
Echinococcus multilocularis histone deacetylase 6 0.0681 0.804 0.729
Toxoplasma gondii histone deacetylase HDAC2 0.0744 0.9602 1
Schistosoma mansoni histone deacetylase 0.0744 0.9602 0.945
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.047 0.2768 0.2883
Schistosoma mansoni histone deacetylase 4 5 0.0681 0.804 0.729
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0744 0.9602 0.5
Echinococcus granulosus histone deacetylase 3 0.0744 0.9602 0.945
Trichomonas vaginalis histone deacetylase, putative 0.0744 0.9602 0.5
Plasmodium vivax histone deacetylase 1, putative 0.0744 0.9602 1
Echinococcus multilocularis histone deacetylase 7 0.0681 0.804 0.729
Echinococcus granulosus histone deacetylase 6 0.0681 0.804 0.729
Brugia malayi Histone deacetylase family protein 0.0681 0.804 0.7714
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0744 0.9602 0.5
Leishmania major histone deacetylase, putative 0.0744 0.9602 1
Echinococcus multilocularis histone deacetylase 6 0.0681 0.804 0.729
Loa Loa (eye worm) histone deacetylase 0.0681 0.804 0.8373
Onchocerca volvulus Protein ultraspiracle homolog 0.047 0.2768 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.047 0.2768 0.2883
Trypanosoma cruzi histone deacetylase 1, putative 0.0744 0.9602 1
Loa Loa (eye worm) histone deacetylase 7A 0.0681 0.804 0.8373
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.047 0.2768 0.2883
Loa Loa (eye worm) hypothetical protein 0.047 0.2768 0.2883
Trichomonas vaginalis histone deacetylase, putative 0.0744 0.9602 0.5
Loa Loa (eye worm) hypothetical protein 0.047 0.2768 0.2883
Echinococcus multilocularis histone deacetylase 3 0.0744 0.9602 0.945
Loa Loa (eye worm) hypothetical protein 0.047 0.2768 0.2883
Onchocerca volvulus Bile acid receptor homolog 0.047 0.2768 0.5
Loa Loa (eye worm) histone deacetylase 3 0.0744 0.9602 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.047 0.2768 0.5
Echinococcus multilocularis histone deacetylase 0.0681 0.804 0.729
Leishmania major histone deacetylase, putative 0.0744 0.9602 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0744 0.9602 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.047 0.2768 0.2883
Schistosoma mansoni histone deacetylase 0.0744 0.9602 0.945
Loa Loa (eye worm) hypothetical protein 0.0744 0.9602 1
Loa Loa (eye worm) steroid hormone receptor 0.047 0.2768 0.2883
Schistosoma mansoni histone deacetylase 4 5 0.0681 0.804 0.729
Trichomonas vaginalis histone deacetylase, putative 0.0744 0.9602 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.047 0.2768 0.2883
Loa Loa (eye worm) hypothetical protein 0.047 0.2768 0.2883
Trichomonas vaginalis histone deacetylase, putative 0.0744 0.9602 0.5
Brugia malayi Histone deacetylase 1 0.0744 0.9602 1
Brugia malayi histone deacetylase 1 (HD1) 0.0744 0.9602 1
Entamoeba histolytica histone deacetylase, putative 0.0744 0.9602 0.5
Brugia malayi histone deacetylase 3 (HD3) 0.0744 0.9602 1
Echinococcus granulosus histone deacetylase 7 0.0681 0.804 0.729
Echinococcus granulosus histone deacetylase 0.0681 0.804 0.729
Trichomonas vaginalis histone deacetylase, putative 0.0744 0.9602 0.5
Onchocerca volvulus 0.047 0.2768 0.5
Loa Loa (eye worm) histone deacetylase 1 0.0744 0.9602 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.047 0.2768 0.2883

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.06 mM Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleotides as substrate preincubated for 20 mins before substrate addition measured after 20 mins by electrophoretic mobility shift assay ChEMBL. 23414143

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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