Detailed information for compound 328718

Basic information

Technical information
  • TDR Targets ID: 328718
  • Name: 5-fluoro-2-(6-hydroxynaphthalen-1-yl)-1,3-ben zoxazol-6-ol
  • MW: 295.265 | Formula: C17H10FNO3
  • H donors: 2 H acceptors: 3 LogP: 4.07 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)cccc2c1oc2c(n1)cc(c(c2)O)F
  • InChi: 1S/C17H10FNO3/c18-13-7-14-16(8-15(13)21)22-17(19-14)12-3-1-2-9-6-10(20)4-5-11(9)12/h1-8,20-21H
  • InChiKey: RUDNLZLPBZHTLX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-fluoro-2-(6-hydroxy-1-naphthyl)-1,3-benzoxazol-6-ol

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
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0975 1 0.5
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0193 0 0.5
Echinococcus multilocularis L aminoadipate semialdehyde 0.0193 0 0.5
Mycobacterium leprae HOLO-[ACYL-CARRIER PROTEIN] SYNTHASE ACPS (HOLO-ACP SYNTHASE) (CoA:APO-[ACP]PANTETHEINEPHOSPHOTRANSFERASE) (CoA:APO-[ACYL-CARRIE 0.0783 0.754 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0193 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0193 0 0.5
Entamoeba histolytica hypothetical protein 0.0193 0 0.5
Onchocerca volvulus 0.0193 0 0.5
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0193 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0193 0 0.5
Leishmania major phosphopantetheinyl transferase-like protein 0.0193 0 0.5
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0975 1 0.5
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0975 1 0.5
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0975 1 0.5
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0193 0 0.5
Echinococcus granulosus L aminoadipate semialdehyde 0.0193 0 0.5
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0975 1 0.5
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0975 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 46 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) = 46 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) = 46 nM Binding affinity to ERbeta ChEMBL. 17459530
IC50 (binding) = 434 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) = 434 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) = 10 Selectivity fold for estrogen receptor beta over estrogen receptor alpha ChEMBL. 15456246
Selectivity (binding) = 10 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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