Detailed information for compound 179869

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.562 | Formula: C29H31NO2
  • H donors: 0 H acceptors: 0 LogP: 6.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCCN(CC1)CCOc1ccc(cc1)C1Oc2ccccc2C=C1c1ccccc1
  • InChi: 1S/C29H31NO2/c1-2-9-19-30(18-8-1)20-21-31-26-16-14-24(15-17-26)29-27(23-10-4-3-5-11-23)22-25-12-6-7-13-28(25)32-29/h3-7,10-17,22,29H,1-2,8-9,18-21H2
  • InChiKey: QHDAICWQYSTCOG-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0027 1 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.8593 1
Schistosoma mansoni lamin 0.0027 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.9606 0.9606
Giardia lamblia TCP-1 chaperonin subunit beta 0.0024 0.7795 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.8593 1
Brugia malayi hypothetical protein 0.0016 0.1458 0.1458
Leishmania major hypothetical protein, conserved 0.0025 0.8593 1
Echinococcus granulosus intermediate filament protein 0.0027 1 1
Entamoeba histolytica T-complex protein 1 beta subunit, putative 0.0024 0.7795 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.8593 1
Schistosoma mansoni intermediate filament proteins 0.0027 1 1
Brugia malayi T-complex protein 1, beta subunit 0.0024 0.7795 0.7795
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.8593 1
Loa Loa (eye worm) T-complex protein 1 0.0024 0.7795 0.7795
Brugia malayi T-complex protein 1, beta subunit 0.0024 0.7795 0.7795
Schistosoma mansoni lamin 0.0027 1 1
Loa Loa (eye worm) intermediate filament protein 0.0027 1 1
Brugia malayi hypothetical protein 0.0025 0.8593 0.8593
Trichomonas vaginalis chaperonin-60kD, ch60, putative 0.0024 0.7795 0.5
Echinococcus granulosus lamin 0.0027 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.8593 0.8593
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.8593 1
Echinococcus granulosus lamin dm0 0.0027 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 1 1
Onchocerca volvulus 0.0027 1 0.5
Echinococcus multilocularis lamin 0.0027 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.8593 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.8593 1
Trichomonas vaginalis chaperonin, putative 0.0024 0.7795 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0027 1 1
Echinococcus multilocularis lamin dm0 0.0027 1 1
Echinococcus multilocularis musashi 0.0027 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 61 % Mean percent inhibition of Estrogen receptor beta in rat ChEMBL. 2258907
Inhibition (binding) = 61 % Mean percent inhibition of Estrogen receptor beta in rat ChEMBL. 2258907
Mean weight (functional) = 19.3 mg Estrogenic activity as mean uterine weight in rats on 10 ug dose ChEMBL. 2258907
Mean weight (functional) = 19.3 mg Estrogenic activity as mean uterine weight in rats on 10 ug dose ChEMBL. 2258907
Mean weight (functional) = 23.1 mg Antiestrogenic activity in presence of unlabeled estradiol as mean uterine weight in rats after 0.3 ug dose ChEMBL. 2258907
Mean weight (functional) = 23.1 mg Antiestrogenic activity in presence of unlabeled estradiol as mean uterine weight in rats after 0.3 ug dose ChEMBL. 2258907
RBA (functional) = 153 Relative binding affinity against Antiestrogen binding site(AEBS) ChEMBL. 2258907
RBA (binding) = 0.24 Relative binding affinity against estrogen receptor(ER) ChEMBL. 2258907
RBA (functional) = 153 Relative binding affinity against Antiestrogen binding site(AEBS) ChEMBL. 2258907

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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