Detailed information for compound 440083

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 269.318 | Formula: C15H11NO2S
  • H donors: 2 H acceptors: 2 LogP: 3.93 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C/c1ccc(c2c1ccs2)c1ccc(cc1)O
  • InChi: 1S/C15H11NO2S/c17-12-4-1-10(2-5-12)13-6-3-11(9-16-18)14-7-8-19-15(13)14/h1-9,17-18H/b16-9+
  • InChiKey: UNFQCVGQBRBWHG-CXUHLZMHSA-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 2 (ER beta) Starlite/ChEMBL References
Homo sapiens estrogen receptor 1 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
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0058 0.1957 0.8416
Loa Loa (eye worm) hypothetical protein 0.0065 0.2325 0.2325
Loa Loa (eye worm) hypothetical protein 0.0058 0.1957 0.1957
Toxoplasma gondii calcium binding egf domain-containing protein 0.0065 0.2325 0.5
Loa Loa (eye worm) DPY-31 protein 0.0025 0.0093 0.0093
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0058 0.1957 0.1957
Loa Loa (eye worm) hypothetical protein 0.0082 0.3285 0.3285
Loa Loa (eye worm) hypothetical protein 0.0193 0.9539 0.9539
Toxoplasma gondii calcium binding egf domain-containing protein 0.0065 0.2325 0.5
Echinococcus multilocularis Tolloid protein 1 0.0201 1 1
Loa Loa (eye worm) zinc metalloproteinase toh-2 0.0025 0.0093 0.0093
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0201 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0065 0.2325 1
Brugia malayi Zinc metalloproteinase toh-2 precursor 0.0025 0.0093 0.0398
Brugia malayi Nematode astacin protease protein 30 0.0025 0.0093 0.0398
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0201 1 1
Brugia malayi Nematode astacin protease protein 30 0.0025 0.0093 0.0398
Brugia malayi zinc metalloproteinase toh-2 precursor 0.0025 0.0093 0.0398
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0065 0.2325 0.2325
Loa Loa (eye worm) hypothetical protein 0.0058 0.1957 0.1957
Loa Loa (eye worm) AStacin protease 0.0126 0.5754 0.5754
Loa Loa (eye worm) hypothetical protein 0.0025 0.0093 0.0093
Brugia malayi astacin protease protein 30 0.0025 0.0093 0.0398
Onchocerca volvulus Arrow homolog 0.0058 0.1957 1
Brugia malayi Fibulin-1 precursor 0.0065 0.2325 1
Onchocerca volvulus 0.0025 0.0093 0.0473

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 nM Inhibition of human ERbeta by radioligand binding assay ChEMBL. 17188490
IC50 (binding) = 4 nM Inhibition of human ERbeta by radioligand binding assay ChEMBL. 17188490
IC50 (binding) = 37 nM Inhibition of human ERalpha by radioligand binding assay ChEMBL. 17188490
IC50 (binding) = 37 nM Inhibition of human ERalpha by radioligand binding assay ChEMBL. 17188490
Ratio IC50 (binding) = 10 Selectivity for human ER beta over human ER alpha ChEMBL. 17188490

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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