Detailed information for compound 70194

Basic information

Technical information
  • TDR Targets ID: 70194
  • Name: (1R,2R)-5-fluoro-2-[4-(6-fluoro-3,4-dihydro-2 H-chromen-8-yl)piperidin-1-yl]-2,3-dihydro-1H -inden-1-ol
  • MW: 385.447 | Formula: C23H25F2NO2
  • H donors: 1 H acceptors: 1 LogP: 4.01 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cc(C2CCN(CC2)[C@@H]2Cc3c([C@H]2O)ccc(c3)F)c2c(c1)CCCO2
  • InChi: 1S/C23H25F2NO2/c24-17-3-4-19-16(11-17)12-21(22(19)27)26-7-5-14(6-8-26)20-13-18(25)10-15-2-1-9-28-23(15)20/h3-4,10-11,13-14,21-22,27H,1-2,5-9,12H2/t21-,22-/m1/s1
  • InChiKey: IIGYZZJHNCEURP-FGZHOGPDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1R,2R)-5-fluoro-2-[4-(6-fluorochroman-8-yl)-1-piperidyl]indan-1-ol
  • (1R,2R)-5-fluoro-2-[4-(6-fluoro-3,4-dihydro-2H-1-benzopyran-8-yl)-1-piperidinyl]-1-indanol
  • (1R,2R)-5-fluoro-2-[4-(6-fluorochroman-8-yl)piperidino]indan-1-ol
  • (1R,2R)-5-fluoro-2-[4-(6-fluorochroman-8-yl)piperidin-1-yl]-2,3-dihydro-1H-inden-1-ol
  • (1R,2R)-5-fluoro-2-[4-(6-fluoro-8-chromanyl)-1-piperidinyl]-1-indanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
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
Schistosoma mansoni alpha-glucosidase 0.0275 0.8802 1
Echinococcus multilocularis serotonin receptor 0.0156 0.3753 0.3724
Entamoeba histolytica glycogen debranching enzyme, putative 0.013 0.2666 1
Onchocerca volvulus 0.0275 0.8802 0.5
Schistosoma mansoni alpha-glucosidase 0.0275 0.8802 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0068 0.0047 0.0177
Trichomonas vaginalis alpha-glucosidase, putative 0.0068 0.0047 0.0177
Leishmania major alpha glucosidase II subunit, putative 0.0068 0.0047 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0068 0.0047 0.0177
Echinococcus multilocularis lysosomal alpha glucosidase 0.0304 1 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.3753 0.3724
Echinococcus multilocularis glycogen debranching enzyme 0.013 0.2666 0.2631
Trichomonas vaginalis sucrase-isomaltase, putative 0.0068 0.0047 0.0177
Echinococcus multilocularis lysosomal alpha glucosidase 0.0304 1 1
Giardia lamblia 4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase 0.013 0.2666 0.5
Loa Loa (eye worm) hypothetical protein 0.0156 0.3753 0.3724
Trypanosoma cruzi hypothetical protein, conserved 0.0068 0.0047 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0304 1 1
Schistosoma mansoni hypothetical protein 0.0094 0.1145 0.1254
Toxoplasma gondii Amylo-alpha-1,6-glucosidase 0.013 0.2666 1
Trichomonas vaginalis glycogen debranching enzyme, putative 0.013 0.2666 1
Echinococcus multilocularis serotonin receptor 0.0156 0.3753 0.3724
Trypanosoma cruzi hypothetical protein, conserved 0.0068 0.0047 0.5
Trichomonas vaginalis glycogen debranching enzyme, putative 0.013 0.2666 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0068 0.0047 0.0177
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0068 0.0047 0.0177
Trypanosoma brucei glucosidase, putative 0.0068 0.0047 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.423 0.4777
Echinococcus granulosus lysosomal alpha glucosidase 0.0304 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0068 0.0047 0.0177
Echinococcus granulosus glycogen debranching enzyme 0.013 0.2666 0.2631
Trichomonas vaginalis alpha-glucosidase, putative 0.0068 0.0047 0.0177
Echinococcus granulosus biogenic amine 5HT receptor 0.0156 0.3753 0.3724
Loa Loa (eye worm) hypothetical protein 0.013 0.2666 0.2631
Brugia malayi Amylo-alpha-1,6-glucosidase family protein 0.013 0.2666 0.2631
Schistosoma mansoni biogenic amine (5HT) receptor 0.0156 0.3753 0.4233
Trichomonas vaginalis alpha-glucosidase, putative 0.0068 0.0047 0.0177

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.31 Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]-8-OH-DPAT binding in Chinese hamster ovary cell line ChEMBL. 11754589
Ki (binding) = -7.26 Binding affinity at Alpha-1 adrenergic receptor by inhibition of [3H]-prazosin binding to rat cortex ChEMBL. 11754589
Log Ki (binding) = 7.26 Binding affinity at Alpha-1 adrenergic receptor by inhibition of [3H]-prazosin binding to rat cortex ChEMBL. 11754589
Log Ki (binding) = 8.31 Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]-8-OH-DPAT binding in Chinese hamster ovary cell line ChEMBL. 11754589
Ratio (binding) = 11 Selectivity ratio towards Alpha-1 adrenergic receptor to human 5-hydroxytryptamine 1A receptor ChEMBL. 11754589

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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