Detailed information for compound 60532

Basic information

Technical information
  • TDR Targets ID: 60532
  • Name: 1,1,1-trifluoro-3-[3-phenoxy-N-[(3-pyridin-2- ylphenyl)methyl]anilino]propan-2-ol
  • MW: 464.479 | Formula: C27H23F3N2O2
  • H donors: 1 H acceptors: 2 LogP: 6.15 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(C(F)(F)F)CN(c1cccc(c1)Oc1ccccc1)Cc1cccc(c1)c1ccccn1
  • InChi: 1S/C27H23F3N2O2/c28-27(29,30)26(33)19-32(18-20-8-6-9-21(16-20)25-14-4-5-15-31-25)22-10-7-13-24(17-22)34-23-11-2-1-3-12-23/h1-17,26,33H,18-19H2
  • InChiKey: FHKWSMWOPWMKAH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,1,1-trifluoro-3-[3-phenoxy-N-[[3-(2-pyridyl)phenyl]methyl]anilino]propan-2-ol
  • 1,1,1-trifluoro-3-[3-phenoxy-N-[[3-(2-pyridyl)phenyl]methyl]anilino]-2-propanol
  • 1,1,1-trifluoro-3-[(3-phenoxyphenyl)-[(3-pyridin-2-ylphenyl)methyl]amino]propan-2-ol
  • 1,1,1-trifluoro-3-(3-phenoxy-N-[3-(2-pyridyl)benzyl]anilino)propan-2-ol
  • 1,1,1-trifluoro-3-[[3-(phenoxy)phenyl]-[(3-pyridin-2-ylphenyl)methyl]amino]propan-2-ol
  • 1,1,1-trifluoro-3-[[3-(phenoxy)phenyl]-[[3-(2-pyridyl)phenyl]methyl]amino]propan-2-ol
  • 1,1,1-trifluoro-3-[[3-(phenoxy)phenyl]-[3-(2-pyridyl)benzyl]amino]propan-2-ol

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
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0356 0.9171 0.9171
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0386 1 1
Schistosoma mansoni hypothetical protein 0.0098 0.1943 0.1033
Plasmodium vivax DNA polymerase alpha, putative 0.0052 0.0675 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0386 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0169 0.3926 0.3926
Giardia lamblia Rrm3p helicase 0.0386 1 1
Echinococcus multilocularis hypothetical protein 0.0116 0.2466 0.1614
Entamoeba histolytica DNA repair and recombination protein, putative 0.0386 1 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0386 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0386 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0386 1 1
Trypanosoma brucei ingi protein (ORF1) 0.0028 0.0003 0.0003
Echinococcus granulosus DNA polymerase subunit gamma 0.0116 0.2466 0.1614
Schistosoma mansoni DNA polymerase gamma 0.0116 0.2466 0.1614
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.005 0.0613 0.0613
Mycobacterium ulcerans hypothetical protein 0.0188 0.4458 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0386 1 1
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0089 0.1691 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0356 0.9171 0.9171
Trichomonas vaginalis conserved hypothetical protein 0.0386 1 1
Leishmania major mitochondrial DNA polymerase beta 0.0356 0.9171 0.9171
Toxoplasma gondii hypothetical protein 0.0057 0.0819 1
Trypanosoma brucei RNA helicase, putative 0.0098 0.1943 0.1943
Schistosoma mansoni hypothetical protein 0.0386 1 1
Brugia malayi DNA polymerase I family protein 0.0116 0.2466 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0169 0.3926 0.3926
Loa Loa (eye worm) hypothetical protein 0.0116 0.2466 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0386 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0061 0.0919 0.0919
Trypanosoma brucei unspecified product 0.0028 0.0003 0.0003
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0169 0.3926 0.3926
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0386 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0028 0.0003 0.0003
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.005 0.0613 0.0613
Mycobacterium tuberculosis Conserved hypothetical protein 0.0188 0.4458 0.5
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0028 0.0003 0.0003
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0386 1 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.005 0.0613 0.0613
Trypanosoma brucei ingi protein (ORF1) 0.0028 0.0003 0.0003
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0356 0.9171 0.9171
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0613 0.0613

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 22.9 uM Inhibition of recombinant human CETP mediated transfer of [3H]-cholesteryl ester from HDL to LDL ChEMBL. 11425523
IC50 (binding) = 22.9 uM Inhibition of CETP ChEMBL. 17604633
IC50 (binding) = 22.9 uM Inhibition of recombinant human CETP mediated transfer of [3H]-cholesteryl ester from HDL to LDL ChEMBL. 11425523
IC50 (binding) = 22.9 uM Inhibition of CETP ChEMBL. 17604633
IC50 (binding) = 22.9 uM Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay ChEMBL. 20116902

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

2 literature references were collected for this gene.

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