Detailed information for compound 441590

Basic information

Technical information
  • TDR Targets ID: 441590
  • Name: (3aR,4S,9bS)-4-phenyl-1,2,3,3a,4,9b-hexahydro cyclopenta[c]chromen-8-ol
  • MW: 266.334 | Formula: C18H18O2
  • H donors: 1 H acceptors: 1 LogP: 4.36 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)[C@H]1CCC[C@H]1[C@H](O2)c1ccccc1
  • InChi: 1S/C18H18O2/c19-13-9-10-17-16(11-13)14-7-4-8-15(14)18(20-17)12-5-2-1-3-6-12/h1-3,5-6,9-11,14-15,18-19H,4,7-8H2/t14-,15+,18+/m0/s1
  • InChiKey: XJXOQXSHVJMJAL-HDMKZQKVSA-N  

Network

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Synonyms

  • (3aR,4S,9bS)-4-phenyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c][1]benzopyran-8-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
Toxoplasma gondii transporter, cation channel family protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0023 1 1
Toxoplasma gondii hypothetical protein 0.0023 0 0.5
Onchocerca volvulus 0.0023 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0023 1 1
Schistosoma mansoni transient receptor potential channel 0.0023 1 1
Leishmania major hypothetical protein, unknown function 0.0023 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0023 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0023 1 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0023 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 1 1
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0023 0 0.5
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0023 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0023 1 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0023 0 0.5
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0023 0 0.5
Toxoplasma gondii hypothetical protein 0.0023 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0023 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0023 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0023 0 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0023 0 0.5
Leishmania major hypothetical protein, conserved 0.0023 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0023 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0023 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0023 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0023 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 51 nM Binding affinity to human ERbeta ChEMBL. 17485205
Ki (binding) = 51 nM Binding affinity to human ERbeta ChEMBL. 17485205
Ki (binding) = 267 nM Binding affinity to human ERalpha ChEMBL. 17485205
Ki (binding) = 267 nM Binding affinity to human ERalpha ChEMBL. 17485205
Ratio Ki (binding) = 5 Selectivity for human ERbeta over human ERalpha ChEMBL. 17485205

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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