Detailed information for compound 336823

Basic information

Technical information
  • TDR Targets ID: 336823
  • Name: 1-chloro-8-fluoro-6-(3-fluoro-4-hydroxyphenyl )naphthalen-2-ol
  • MW: 306.691 | Formula: C16H9ClF2O2
  • H donors: 2 H acceptors: 2 LogP: 4.92 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1F)c1cc(F)c2c(c1)ccc(c2Cl)O
  • InChi: 1S/C16H9ClF2O2/c17-16-14(21)4-2-9-5-10(7-12(19)15(9)16)8-1-3-13(20)11(18)6-8/h1-7,20-21H
  • InChiKey: DXLDXLIYYQFLKD-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-chloro-8-fluoro-6-(3-fluoro-4-hydroxy-phenyl)naphthalen-2-ol
  • 1-chloro-8-fluoro-6-(3-fluoro-4-hydroxyphenyl)-2-naphthalenol
  • 1-chloro-8-fluoro-6-(3-fluoro-4-hydroxy-phenyl)-2-naphthol

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
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0488 0.4975 0.4975
Loa Loa (eye worm) glutamate receptor 1 0.0707 0.8807 1
Echinococcus multilocularis glutamate receptor 2 0.0642 0.7673 0.7673
Loa Loa (eye worm) hypothetical protein 0.0379 0.3071 0.1369
Loa Loa (eye worm) hypothetical protein 0.0379 0.3071 0.1369
Echinococcus multilocularis NMDA receptor 0.0225 0.0373 0.0373
Echinococcus multilocularis glutamate receptor 4 0.0379 0.3071 0.3071
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0488 0.4975 0.4975
Schistosoma mansoni glutamate receptor NMDA 0.0395 0.3354 0.7358
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0488 0.4975 0.4975
Echinococcus granulosus glutamate receptor 2 0.0642 0.7673 0.7673
Brugia malayi Glutamate receptor 1 precursor 0.0707 0.8807 0.5
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0225 0.0373 0.0373
Echinococcus granulosus glutamate receptor 4 0.0379 0.3071 0.3071
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0775 1 1
Loa Loa (eye worm) hypothetical protein 0.0379 0.3071 0.1369
Echinococcus granulosus glutamate NMDA receptor subunit 0.0327 0.2161 0.2161
Echinococcus granulosus glutamate receptor subunit protein glur 0.0512 0.5398 0.5398
Schistosoma mansoni glutamate receptor kainate 0.042 0.3782 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0488 0.4975 0.4975
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0775 1 1
Brugia malayi Glutamate receptor 2 precursor 0.0707 0.8807 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0327 0.2161 0.2161
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0297 0.1621 0.1621
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0488 0.4975 0.4975
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0225 0.0373 0.0373
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0512 0.5398 0.5398
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0488 0.4975 0.4975
Schistosoma mansoni glutamate receptor kainate 0.042 0.3782 1
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0225 0.0373 0.0373
Echinococcus granulosus glutamate receptor 1 0.0379 0.3071 0.3071
Echinococcus multilocularis glutamate receptor 2 0.0775 1 1
Echinococcus multilocularis glutamate receptor 2 0.0707 0.8807 0.8807

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 100 % Regulation of IGFBP-4 transcription in SAOS-2 cells expressing human estrogen receptor beta at 1 uM relative to 10 uM 17-beta-estradiol ChEMBL. 15943471
Activity (functional) = 100 % Regulation of IGFBP-4 transcription in SAOS-2 cells expressing human estrogen receptor beta at 1 uM relative to 10 uM 17-beta-estradiol ChEMBL. 15943471
IC50 (binding) = 2.5 nM Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli ChEMBL. 15943471
IC50 (binding) = 2.5 nM Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli ChEMBL. 15943471
IC50 (binding) = 125 nM Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli ChEMBL. 15943471
IC50 (binding) = 125 nM Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor alpha expressed in Escherichia coli ChEMBL. 15943471
Ratio (binding) = 50 Relative inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor alpha and beta expressed in Escherichia coli ChEMBL. 15943471
Ratio (binding) = 50 Relative inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor alpha and beta expressed in Escherichia coli ChEMBL. 15943471

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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