Detailed information for compound 1031265

Basic information

Technical information
  • TDR Targets ID: 1031265
  • Name: 6-(4-fluorophenyl)-5-[4-(2-piperidin-1-yletho xy)phenoxy]naphthalen-2-ol hydrochloride
  • MW: 493.997 | Formula: C29H29ClFNO3
  • H donors: 1 H acceptors: 1 LogP: 7.73 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)ccc(c2Oc1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)F.Cl
  • InChi: 1S/C29H28FNO3.ClH/c30-23-7-4-21(5-8-23)27-14-6-22-20-24(32)9-15-28(22)29(27)34-26-12-10-25(11-13-26)33-19-18-31-16-2-1-3-17-31;/h4-15,20,32H,1-3,16-19H2;1H
  • InChiKey: VNJAOSPLSJJGTL-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-(4-fluorophenyl)-5-[4-[2-(1-piperidyl)ethoxy]phenoxy]naphthalen-2-ol hydrochloride
  • 6-(4-fluorophenyl)-5-[4-[2-(1-piperidyl)ethoxy]phenoxy]-2-naphthalenol hydrochloride
  • 6-(4-fluorophenyl)-5-[4-(2-piperidinoethoxy)phenoxy]-2-naphthol hydrochloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Estrogen receptor alpha Starlite/ChEMBL References
Homo sapiens estrogen receptor 2 (ER beta) References
Homo sapiens estrogen receptor 1 Starlite/ChEMBL References
Rattus norvegicus Estrogen receptor 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
Onchocerca volvulus Estrogen receptor beta   530 aa 430 aa 24.9 %
Schistosoma mansoni retinoic acid receptor RXR Estrogen receptor beta   530 aa 451 aa 25.5 %
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
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0185 0.0405 0.1419
Loa Loa (eye worm) hypothetical protein 0.0385 0.1674 0.5864
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.0405 0.1596
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.0405 0.1596
Loa Loa (eye worm) hypothetical protein 0.0185 0.0405 0.1419
Echinococcus granulosus contactin 0.0185 0.0405 0.035
Echinococcus granulosus roundabout 2 0.0185 0.0405 0.035
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.0405 0.1596
Brugia malayi Immunoglobulin I-set domain containing protein 0.052 0.2539 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.0405 0.1596
Loa Loa (eye worm) hypothetical protein 0.0385 0.1674 0.5864
Echinococcus multilocularis tyrosine protein kinase otk 0.0185 0.0405 0.1244
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.0405 0.1596
Loa Loa (eye worm) hypothetical protein 0.057 0.2855 1
Schistosoma mansoni tyrosine kinase 0.0226 0.0663 0.1376
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0185 0.0405 0.1419
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0185 0.0405 0.1419
Loa Loa (eye worm) hypothetical protein 0.0385 0.1674 0.5864
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0185 0.0405 0.1419
Echinococcus granulosus tyrosine protein kinase otk 0.0185 0.0405 0.035
Loa Loa (eye worm) hypothetical protein 0.0185 0.0405 0.1419
Echinococcus granulosus roundabout 2 0.057 0.2855 0.2814
Brugia malayi hypothetical protein 0.0385 0.1674 0.6596
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0185 0.0405 0.1244
Brugia malayi Peroxidasin 0.0185 0.0405 0.1596
Loa Loa (eye worm) hypothetical protein 0.0385 0.1674 0.5864
Echinococcus multilocularis roundabout 2 0.0185 0.0405 0.1244
Brugia malayi Immunoglobulin I-set domain containing protein 0.0385 0.1674 0.6596
Schistosoma mansoni cell adhesion molecule 0.048 0.2281 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.0405 0.1596
Loa Loa (eye worm) TK/ROR protein kinase 0.0131 0.0057 0.02
Schistosoma mansoni nephrin 0.0475 0.2249 0.9832
Loa Loa (eye worm) hypothetical protein 0.0185 0.0405 0.1419
Loa Loa (eye worm) TK/KIN16 protein kinase 0.052 0.2539 0.8891
Echinococcus multilocularis Immunoglobulin 0.0385 0.1674 0.578
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.048 0.2281 0.2236
Loa Loa (eye worm) hypothetical protein 0.0385 0.1674 0.5864
Echinococcus granulosus twitchin 0.0475 0.2249 0.2205
Loa Loa (eye worm) hypothetical protein 0.0185 0.0405 0.1419
Echinococcus multilocularis hemicentin 1 0.0185 0.0405 0.1244
Brugia malayi Prion-like- 0.0185 0.0405 0.1596
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0385 0.1674 0.6768
Loa Loa (eye worm) hypothetical protein 0.0385 0.1674 0.5864
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.0405 0.1596
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0185 0.0405 0.1244
Echinococcus multilocularis roundabout 2 0.0185 0.0405 0.1244
Echinococcus granulosus hemicentin 1 0.0185 0.0405 0.035
Loa Loa (eye worm) hypothetical protein 0.0185 0.0405 0.1419
Echinococcus multilocularis neuroglian 0.0475 0.2249 0.7834
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0385 0.1674 0.578
Loa Loa (eye worm) hypothetical protein 0.0185 0.0405 0.1419
Echinococcus granulosus roundabout 2 0.0185 0.0405 0.035
Echinococcus granulosus peroxidasin 0.0185 0.0405 0.035
Loa Loa (eye worm) hypothetical protein 0.048 0.2281 0.7987
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0185 0.0405 0.1244
Loa Loa (eye worm) TK protein kinase 0.0131 0.0057 0.02
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0185 0.0405 0.1244
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0185 0.0405 0.035
Echinococcus multilocularis hemicentin 1 0.0185 0.0405 0.1244
Brugia malayi Fibronectin type III domain containing protein 0.0385 0.1674 0.6596
Echinococcus granulosus Immunoglobulin 0.0385 0.1674 0.1627
Echinococcus multilocularis peroxidasin 0.0185 0.0405 0.1244
Echinococcus multilocularis roundabout 2 0.057 0.2855 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0385 0.1674 0.6768
Loa Loa (eye worm) hypothetical protein 0.0185 0.0405 0.1419
Echinococcus multilocularis lachesin 0.0185 0.0405 0.1244
Echinococcus granulosus lachesin 0.0185 0.0405 0.035
Brugia malayi Immunoglobulin I-set domain containing protein 0.0131 0.0057 0.0225
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0185 0.0405 0.1244
Echinococcus multilocularis neuroglian 0.0185 0.0405 0.1244
Loa Loa (eye worm) hypothetical protein 0.0185 0.0405 0.1419
Echinococcus granulosus neuroglian 0.0475 0.2249 0.2205
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.0405 0.1596
Echinococcus granulosus neuroglian 0.0185 0.0405 0.035
Onchocerca volvulus Basement membrane proteoglycan homolog 0.0185 0.0405 1
Loa Loa (eye worm) hypothetical protein 0.057 0.2855 1
Echinococcus multilocularis Immunoglobulin 0.0385 0.1674 0.578
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.0405 0.1596
Echinococcus granulosus defective proboscis extension response 0.0385 0.1674 0.1627
Schistosoma mansoni vesicular amine transporter 0.0385 0.1674 0.6768

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.02 mg kg-1 Effective dose required to block uterine weight gain in Female Sprague-Dawley rat after ethynyl estradiol treatment ChEMBL. 16250633
IC50 (functional) = 0.34 nM Half maximal inhibitory concentration against estrogen-induced proliferation of MCF-7 breast cells by 10 pM E2 ChEMBL. 16250633
IC50 (functional) = 3.18 nM Inhibitory concentration against estrogen-induced proliferation of Ishikawa uterine cells by 1 nM E2 ChEMBL. 16250633
Ki (binding) = 0.25 nM Binding affinity for rat estrogen receptor alpha ChEMBL. 16250633
Ki (binding) = 0.3 nM Binding affinity for rat estrogen receptor beta ChEMBL. 16250633

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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