Detailed information for compound 221454

Basic information

Technical information
  • TDR Targets ID: 221454
  • Name: 1,1,1-trifluoro-3-[3-(trifluoromethoxy)-N-[[3 -(trifluoromethoxy)phenyl]methyl]anilino]prop an-2-ol
  • MW: 463.294 | Formula: C18H14F9NO3
  • H donors: 1 H acceptors: 1 LogP: 6.4 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(C(F)(F)F)CN(c1cccc(c1)OC(F)(F)F)Cc1cccc(c1)OC(F)(F)F
  • InChi: 1S/C18H14F9NO3/c19-16(20,21)15(29)10-28(12-4-2-6-14(8-12)31-18(25,26)27)9-11-3-1-5-13(7-11)30-17(22,23)24/h1-8,15,29H,9-10H2
  • InChiKey: ZOXALLPUHZUAPV-UHFFFAOYSA-N  

Network

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Synonyms

  • 1,1,1-trifluoro-3-[3-(trifluoromethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]-2-propanol
  • 1,1,1-trifluoro-3-[[3-(trifluoromethoxy)phenyl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]propan-2-ol
  • 1,1,1-trifluoro-3-[3-(trifluoromethoxy)-N-[3-(trifluoromethoxy)benzyl]anilino]propan-2-ol
  • 1,1,1-trifluoro-3-[[3-(trifluoromethoxy)benzyl]-[3-(trifluoromethoxy)phenyl]amino]propan-2-ol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Cholesteryl ester transfer protein Starlite/ChEMBL References
Homo sapiens cholesteryl ester transfer protein, plasma 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0047 0 0.5
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0047 0 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0342 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0295 0.8404 0.8404
Onchocerca volvulus 0.0081 0.1157 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0081 0.1157 0.1157
Leishmania major fk506-binding protein 1-like protein 0.0342 1 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0342 1 1
Leishmania major peptidylprolyl isomerase-like protein 0.0342 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0342 1 1
Onchocerca volvulus 0.0081 0.1157 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0342 1 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0047 0 0.5
Schistosoma mansoni immunophilin 0.0342 1 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0342 1 1
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0081 0.1157 0.1157
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0047 0 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0342 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0342 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0342 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0295 0.8404 0.8404
Schistosoma mansoni immunophilin 0.0295 0.8404 0.8404
Onchocerca volvulus 0.0081 0.1157 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0342 1 1
Onchocerca volvulus 0.0081 0.1157 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0342 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0342 1 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0047 0 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0342 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0342 1 1
Loa Loa (eye worm) hypothetical protein 0.0295 0.8404 0.8404
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0047 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.1157 0.1157
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0047 0 0.5
Trichomonas vaginalis immunophilin, putative 0.0342 1 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0081 0.1157 0.1157
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0047 0 0.5
Onchocerca volvulus 0.0081 0.1157 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0342 1 1
Echinococcus multilocularis fk506 binding protein 0.0342 1 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0342 1 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0047 0 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0342 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0342 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0342 1 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0342 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0342 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0342 1 1
Onchocerca volvulus 0.0081 0.1157 1
Onchocerca volvulus 0.0081 0.1157 1
Schistosoma mansoni immunophilin 0.0342 1 1
Loa Loa (eye worm) FKBP5 protein 0.0342 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0342 1 1
Onchocerca volvulus 0.0081 0.1157 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0342 1 1
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0081 0.1157 0.1157

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.5 uM Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer. ChEMBL. 12190312
IC50 (binding) = 1.5 uM Inhibition of CETP ChEMBL. 17604633
IC50 (binding) = 1.5 uM Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer. ChEMBL. 12190312
IC50 (binding) = 1.5 uM Inhibition of CETP ChEMBL. 17604633
IC50 (binding) = 1.5 uM Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay ChEMBL. 20116902
IC50 (binding) = 46 uM Concentration required for 50% Inhibition against Cholesteryl ester transfer protein in presence of human serum ChEMBL. 12190312
IC50 (binding) = 46 uM Concentration required for 50% Inhibition against Cholesteryl ester transfer protein in presence of human serum ChEMBL. 12190312

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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