Detailed information for compound 1933353

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 261.248 | Formula: C14H12FNO3
  • H donors: 3 H acceptors: 3 LogP: 2.88 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(/c1cc(ccc1O)c1ccc(c(c1)F)O)\C
  • InChi: 1S/C14H12FNO3/c1-8(16-19)11-6-9(2-4-13(11)17)10-3-5-14(18)12(15)7-10/h2-7,17-19H,1H3/b16-8+
  • InChiKey: VYJNYSBKIQUCBW-LZYBPNLTSA-N  


Substructure search Similarity search

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
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0016 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0016 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0016 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0016 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0016 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0016 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0016 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0016 0.5 0.5
Brugia malayi steroid hormone receptor 0.0016 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0016 0.5 0.5
Onchocerca volvulus 0.0016 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0016 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0016 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0016 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0016 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0016 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0016 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0016 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0016 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0016 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0016 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0016 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0016 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0016 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0016 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0016 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0016 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0016 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0016 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0016 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0016 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0016 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0016 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0016 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0016 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0016 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0016 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0016 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0016 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Toxicity in human U87 cells xenografted in nude mouse assessed as body weight at 10 mg/kg, po qd administered for 14 days ChEMBL. 25559213
Activity (binding) = 0.0004 % Agonist activity at human ERalpha in human MCF7 cells assessed as progesterone receptor endogenous genes activation after 24 hrs by qPCR relative to estradiol ChEMBL. 25559213
Activity (binding) = 0.083 % Agonist activity at human ERalpha expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene transfection assay relative to estradiol ChEMBL. 25559213
Activity (binding) = 0.857 % Agonist activity at human ERbeta in human MCF7 cells assessed as otubain 2 endogenous genes activation after 24 hrs by qPCR relative to estradiol ChEMBL. 25559213
Activity (binding) = 2.59 % Agonist activity at human ERbeta expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene transfection assay relative to estradiol ChEMBL. 25559213
EC50 (binding) = 14.7 nM Agonist activity at human ERbeta expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene transfection assay ChEMBL. 25559213
EC50 (binding) = 35 nM Agonist activity at human ERbeta in human MCF7 cells assessed as otubain 2 endogenous genes activation after 24 hrs by qPCR ChEMBL. 25559213
EC50 (binding) = 194 nM Agonist activity at human ERalpha expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by ERE-luciferase reporter gene transfection assay ChEMBL. 25559213
EC50 (binding) = 2090 nM Agonist activity at human ERalpha in human MCF7 cells assessed as progesterone receptor endogenous genes activation after 24 hrs by qPCR ChEMBL. 25559213
IC50 (functional) = 2.7 uM Antiproliferative activity against human MCF7 cells assessed as reduction in cell growth after 96 hrs ChEMBL. 25559213
IC50 (functional) = 27.1 uM Antiproliferative activity against human LoVo cells assessed as reduction in cell growth after 96 hrs ChEMBL. 25559213
Inhibition (binding) = 0.16 % Displacement of [3H]estradiol from human full-length ERalpha after 18 to 24 hrs by relative binding affinity/competitive radiometric binding assay relative to estradiol ChEMBL. 25559213
Inhibition (binding) = 12 % Displacement of [3H]estradiol from human full-length ERbeta after 18 to 24 hrs by relative binding affinity/competitive radiometric binding assay relative to estradiol ChEMBL. 25559213

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25559213

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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