Detailed information for compound 330367

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 243.215 | Formula: C13H9NO4
  • H donors: 3 H acceptors: 4 LogP: 2.36 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)oc(n2)c1ccc(c(c1)O)O
  • InChi: 1S/C13H9NO4/c15-8-2-3-9-12(6-8)18-13(14-9)7-1-4-10(16)11(17)5-7/h1-6,15-17H
  • InChiKey: QSWPVNMCVFYCHT-UHFFFAOYSA-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 estrogen receptor 1 Starlite/ChEMBL References
Homo sapiens estrogen receptor 2 (ER beta) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein estrogen receptor 2 (ER beta) 495 aa 418 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0196 0 0.5
Plasmodium vivax DNA topoisomerase II, putative 0.0594 1 1
Loa Loa (eye worm) hypothetical protein 0.0399 0.5096 0.4103
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0431 0.5902 0.5
Mycobacterium ulcerans DNA gyrase subunit B 0.0196 0 0.5
Leishmania major DNA topoisomerase ii 0.0534 0.85 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0534 0.85 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0594 1 0.5
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0534 0.85 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0594 1 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0196 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0399 0.5096 0.4103
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0594 1 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0431 0.5902 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0594 1 1
Schistosoma mansoni DNA topoisomerase II 0.0594 1 0.5
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0594 1 0.5
Giardia lamblia DNA topoisomerase II 0.0568 0.9342 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0322 0.3184 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0594 1 0.5
Plasmodium falciparum DNA topoisomerase 2 0.0594 1 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0196 0 0.5
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0594 1 0.5
Brugia malayi Probable DNA topoisomerase II 0.0594 1 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.0534 0.85 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0431 0.5902 0.5
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0534 0.85 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 105 nM Inhibitory concentration against human ER beta expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand ChEMBL. 15456246
IC50 (binding) = 105 nM Inhibitory concentration against human ER beta expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand ChEMBL. 15456246
IC50 (binding) = 105 nM Binding affinity to ERbeta ChEMBL. 17459530
IC50 (binding) = 2410 nM Inhibitory concentration against human ER alpha expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand ChEMBL. 15456246
IC50 (binding) = 2410 nM Inhibitory concentration against human ER alpha expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand ChEMBL. 15456246
Selectivity (binding) = 20 Selectivity fold for estrogen receptor beta over estrogen receptor alpha ChEMBL. 15456246
Selectivity (binding) = 20 Selectivity fold for estrogen receptor beta over estrogen receptor alpha ChEMBL. 15456246

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

2 literature references were collected for this gene.

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