Detailed information for compound 373299

Basic information

Technical information
  • TDR Targets ID: 373299
  • Name: 1,1,1,3,3,3-hexafluoro-2-[4-[[5-methyl-2-[3-( trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methy l-(2,2,2-trifluoroethyl)amino]phenyl]propan-2 -ol
  • MW: 580.366 | Formula: C23H16F12N2O2
  • H donors: 1 H acceptors: 2 LogP: 7.25 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1oc(nc1CN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)CC(F)(F)F)c1cccc(c1)C(F)(F)F
  • InChi: 1S/C23H16F12N2O2/c1-12-17(36-18(39-12)13-3-2-4-15(9-13)21(27,28)29)10-37(11-19(24,25)26)16-7-5-14(6-8-16)20(38,22(30,31)32)23(33,34)35/h2-9,38H,10-11H2,1H3
  • InChiKey: QOUARJFUWURIGY-UHFFFAOYSA-N  

Network

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Synonyms

  • 1,1,1,3,3,3-hexafluoro-2-[4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]oxazol-4-yl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]propan-2-ol
  • 1,1,1,3,3,3-hexafluoro-2-[4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-4-oxazolyl]methyl-(2,2,2-trifluoroethyl)amino]phenyl]-2-propanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 1, group H, member 2 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 1, group H, member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Bile acid receptor homolog Get druggable targets OG5_134445 All targets in OG5_134445
Brugia malayi ecdysteroid receptor Get druggable targets OG5_134445 All targets in OG5_134445
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134445 All targets in OG5_134445

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor nuclear receptor subfamily 1, group H, member 3 387 aa 321 aa 28.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0285 1 1
Echinococcus multilocularis cyclin B 0.0285 1 1
Echinococcus granulosus cyclin B3 1 0.0285 1 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0285 1 1
Entamoeba histolytica cyclin family protein 0.0285 1 1
Echinococcus multilocularis cyclins 0.0285 1 1
Echinococcus multilocularis cyclin B3 1 0.0285 1 1
Trichomonas vaginalis cyclin B, putative 0.0285 1 1
Trypanosoma cruzi cyclin, putative 0.0285 1 1
Echinococcus multilocularis cyclins 0.0285 1 1
Echinococcus granulosus cyclins 0.0285 1 1
Trichomonas vaginalis cyclins, putative 0.0285 1 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0285 1 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0285 1 1
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0223 0.7147 0.7147
Trichomonas vaginalis cyclin B, putative 0.0285 1 1
Plasmodium vivax hypothetical protein, conserved 0.0069 0 0.5
Echinococcus multilocularis cyclins 0.0285 1 1
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0223 0.7147 0.7147
Echinococcus multilocularis cyclin b3 0.0285 1 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0285 1 1
Onchocerca volvulus 0.0285 1 1
Trichomonas vaginalis cyclin A, putative 0.0285 1 1
Trichomonas vaginalis cyclin B, putative 0.0285 1 1
Echinococcus granulosus cyclins 0.0285 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0223 0.7147 0.7147
Giardia lamblia Cyclin A 0.0285 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0285 1 1
Plasmodium falciparum cyclin 0.0285 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0285 1 1
Echinococcus multilocularis cyclins 0.0285 1 1
Echinococcus granulosus cyclins 0.0285 1 1
Trypanosoma brucei mitotic cyclin 6 0.0285 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0285 1 1
Echinococcus multilocularis cyclins 0.0285 1 1
Brugia malayi ecdysteroid receptor 0.0207 0.6389 0.6389
Echinococcus granulosus cyclin b3 0.0285 1 1
Leishmania major cyclin 0.0285 1 1
Trichomonas vaginalis cyclins, putative 0.0285 1 1
Trypanosoma cruzi CYC2-like cyclin, putative 0.0285 1 1
Trypanosoma cruzi cyclin 6, putative 0.0285 1 1
Brugia malayi Stress-activated protein kinase jnk-1 0.0223 0.7147 0.7147
Trichomonas vaginalis cyclin B3, putative 0.0285 1 1
Echinococcus multilocularis cyclins 0.0285 1 1
Echinococcus granulosus cyclin B 0.0285 1 1
Entamoeba histolytica cyclin, putative 0.0285 1 1
Echinococcus granulosus c-Jun N-terminal kinases 0.0223 0.7147 0.7147
Entamoeba histolytica cyclin, putative 0.0285 1 1
Loa Loa (eye worm) hypothetical protein 0.0285 1 1
Giardia lamblia Hypothetical protein 0.0285 1 1
Trichomonas vaginalis cyclin D, putative 0.0285 1 1
Echinococcus granulosus cyclins 0.0285 1 1
Trichomonas vaginalis cyclins, putative 0.0285 1 1
Trichomonas vaginalis cyclin D, putative 0.0285 1 1
Loa Loa (eye worm) hypothetical protein 0.0285 1 1
Echinococcus multilocularis cyclins 0.0285 1 1
Schistosoma mansoni cyclin B 0.0285 1 1
Plasmodium vivax cyclin 4, putative 0.0069 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0207 0.6389 0.6389
Schistosoma mansoni cyclin B3 0.0285 1 1
Toxoplasma gondii hypothetical protein 0.0216 0.6819 1
Echinococcus granulosus cyclins 0.0285 1 1
Trichomonas vaginalis cyclin B, putative 0.0285 1 1
Schistosoma mansoni cyclins 0.0285 1 1
Plasmodium vivax cyclin homologue, putative 0.0069 0 0.5
Trichomonas vaginalis cyclins, putative 0.0285 1 1
Plasmodium vivax cyclin dependent kinase binding protein, putative 0.0069 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0207 0.6389 0.6389
Trypanosoma cruzi cyclin, putative 0.0285 1 1
Trichomonas vaginalis cyclins, putative 0.0285 1 1
Trichomonas vaginalis cyclin B, putative 0.0285 1 1
Entamoeba histolytica cyclin family protein 0.0285 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 83 % Transactivation of LXRbeta relative to T0901317 by luciferase reporter gene assay ChEMBL. 16876993
Activity (functional) = 83 % Transactivation of LXRbeta relative to T0901317 by luciferase reporter gene assay ChEMBL. 16876993
Activity (functional) = 130 % Transactivation of LXRalpha relative to T0901317 by luciferase reporter gene assay ChEMBL. 16876993
Activity (functional) = 130 % Transactivation of LXRalpha relative to T0901317 by luciferase reporter gene assay ChEMBL. 16876993
EC50 (functional) = 0.1 uM Transactivation of LXRbeta by luciferase reporter gene assay ChEMBL. 16876993
EC50 (functional) = 0.1 uM Transactivation of LXRbeta by luciferase reporter gene assay ChEMBL. 16876993
EC50 (functional) = 0.7 uM Transactivation of LXRalpha by luciferase reporter gene assay ChEMBL. 16876993
EC50 (functional) = 0.7 uM Transactivation of LXRalpha by luciferase reporter gene assay ChEMBL. 16876993
IC50 (binding) = 0.013 uM Binding affinity to LXRalpha by radioligand displacement assay ChEMBL. 16876993
IC50 (binding) = 0.013 uM Binding affinity to LXRalpha by radioligand displacement assay ChEMBL. 16876993
IC50 (binding) = 0.02 uM Binding affinity to LXRbeta by radioligand displacement assay ChEMBL. 16876993
IC50 (binding) = 0.02 uM Binding affinity to LXRbeta by radioligand displacement assay ChEMBL. 16876993

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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