Detailed information for compound 350887

Basic information

Technical information
  • TDR Targets ID: 350887
  • Name: N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxyprop an-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]-3-p henylpropanamide
  • MW: 472.38 | Formula: C22H18F6N2O3
  • H donors: 2 H acceptors: 3 LogP: 4.99 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1noc(c1c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)C)CCc1ccccc1
  • InChi: 1S/C22H18F6N2O3/c1-13-18(19(30-33-13)29-17(31)12-7-14-5-3-2-4-6-14)15-8-10-16(11-9-15)20(32,21(23,24)25)22(26,27)28/h2-6,8-11,32H,7,12H2,1H3,(H,29,30,31)
  • InChiKey: LBZNDLGQBYKQHS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[5-methyl-4-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]isoxazol-3-yl]-3-phenyl-propanamide
  • N-[5-methyl-4-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-3-isoxazolyl]-3-phenylpropanamide
  • N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxy-propan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]-3-phenyl-propanamide
  • N-[5-methyl-4-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]isoxazol-3-yl]-3-phenyl-propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens malonyl-CoA decarboxylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania major malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania braziliensis malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania mexicana malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Brugia malayi putative malonyl-CoA decarboxylase Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma brucei gambiense malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania donovani malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma congolense malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania infantum malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131397 All targets in OG5_131397
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
Echinococcus multilocularis Fibronectin, type III 0.005 0.0002 0.006
Echinococcus granulosus EG95 0.005 0.0002 0.006
Plasmodium falciparum hexose transporter 0.0055 0.012 0.5
Echinococcus granulosus contactin 0.005 0.0002 0.006
Onchocerca volvulus 0.005 0.0002 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.012 0.5
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0055 0.012 0.3681
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.005 0.0002 0.006
Schistosoma mansoni glucose transport protein 0.0055 0.012 0.3642
Echinococcus multilocularis titin 0.005 0.0002 0.006
Echinococcus multilocularis roundabout 2 0.005 0.0002 0.006
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.005 0.0002 0.006
Echinococcus multilocularis Fibronectin type III domain containing protein 0.005 0.0002 0.006
Schistosoma mansoni ephrin receptor 0.0065 0.0325 1
Onchocerca volvulus 0.005 0.0002 0.5
Onchocerca volvulus 0.005 0.0002 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0065 0.0325 1
Echinococcus granulosus Netrin receptor DCC 0.005 0.0002 0.006
Onchocerca volvulus 0.005 0.0002 0.5
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0055 0.012 0.3681
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.005 0.0002 0.006
Echinococcus granulosus anosmin 1 0.005 0.0002 0.006
Onchocerca volvulus 0.005 0.0002 0.5
Echinococcus multilocularis transfer RNA-Phe 0.005 0.0002 0.006
Loa Loa (eye worm) hypothetical protein 0.0504 1 1
Echinococcus granulosus Fibronectin type III domain containing protein 0.005 0.0002 0.006
Echinococcus granulosus titin 0.005 0.0002 0.006
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0055 0.012 0.3681
Echinococcus multilocularis contactin neuroglian septate junction protein 0.005 0.0002 0.006
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.005 0.0002 0.006
Onchocerca volvulus 0.005 0.0002 0.5
Onchocerca volvulus 0.005 0.0002 0.5
Onchocerca volvulus 0.005 0.0002 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.005 0.0002 0.006
Echinococcus granulosus Down syndrome cell adhesion molecule 0.005 0.0002 0.006
Schistosoma mansoni glucose transport protein 0.0055 0.012 0.3642
Toxoplasma gondii facilitative glucose transporter GT1 0.0055 0.012 0.5
Echinococcus granulosus G1Y162 protein 0.005 0.0002 0.006
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.005 0.0002 0.006
Onchocerca volvulus 0.005 0.0002 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.005 0.0002 0.006
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.005 0.0002 0.006
Echinococcus multilocularis anosmin 1 0.005 0.0002 0.006
Echinococcus multilocularis roundabout 2 0.005 0.0002 0.006
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0055 0.012 0.3681
Schistosoma mansoni hypothetical protein 0.0055 0.012 0.3642
Echinococcus multilocularis fibronectin type III domain-containing protein 0.005 0.0002 0.006
Echinococcus multilocularis neuroglian 0.005 0.0002 0.006
Echinococcus granulosus cell adhesion molecule 0.005 0.0002 0.006
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0055 0.012 0.3681
Echinococcus granulosus Phosphotidylinositol phosphatase PTPRQ 0.005 0.0002 0.006
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.0504 1 0.5
Echinococcus granulosus anosmin 1 0.005 0.0002 0.006
Echinococcus granulosus neuroglian 0.005 0.0002 0.006
Echinococcus multilocularis roundabout 2 0.005 0.0002 0.006
Echinococcus granulosus nephrin 0.005 0.0002 0.006
Echinococcus granulosus Phosphotidylinositol phosphatase PTPRQ 0.005 0.0002 0.006
Echinococcus granulosus fibronectin type III domain-containing protein 0.005 0.0002 0.006
Echinococcus granulosus roundabout 2 0.005 0.0002 0.006
Echinococcus multilocularis cell adhesion molecule 0.005 0.0002 0.006
Onchocerca volvulus 0.005 0.0002 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0065 0.0325 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.005 0.0002 0.006
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0198 0.3263 1
Leishmania major malonyl-coa decarboxylase-like protein 0.0198 0.3263 1
Brugia malayi Sugar transporter family protein 0.0055 0.012 0.0118
Echinococcus multilocularis titin 0.005 0.0002 0.006
Onchocerca volvulus 0.005 0.0002 0.5
Echinococcus granulosus titin 0.005 0.0002 0.006
Echinococcus granulosus roundabout 2 0.005 0.0002 0.006
Onchocerca volvulus 0.005 0.0002 0.5
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0055 0.012 0.3681
Onchocerca volvulus 0.005 0.0002 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.005 0.0002 0.006
Echinococcus multilocularis usherin 0.005 0.0002 0.006
Echinococcus multilocularis Netrin receptor DCC 0.005 0.0002 0.006
Plasmodium vivax hexose transporter 0.0055 0.012 0.5
Echinococcus granulosus Fibronectin type III 0.005 0.0002 0.006
Echinococcus multilocularis anosmin 1 0.005 0.0002 0.006
Echinococcus granulosus anosmin 1 0.005 0.0002 0.006
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0055 0.012 0.3681
Echinococcus granulosus usherin 0.005 0.0002 0.006
Echinococcus multilocularis Netrin receptor DCC 0.005 0.0002 0.006
Echinococcus granulosus roundabout 2 0.005 0.0002 0.006
Echinococcus granulosus Netrin receptor DCC 0.005 0.0002 0.006
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.005 0.0002 0.006
Loa Loa (eye worm) sugar transporter 0.0055 0.012 0.0118
Onchocerca volvulus 0.005 0.0002 0.5
Schistosoma mansoni glucose transport protein 0.0055 0.012 0.3642
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0198 0.3263 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0198 0.3263 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0055 0.012 0.3681
Echinococcus multilocularis anosmin 1 0.005 0.0002 0.006
Echinococcus multilocularis Phosphotidylinositol phosphatase PTPRQ 0.005 0.0002 0.006

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.55 uM Inhibitory activity against recombinant human MCD MBP fusion protein ChEMBL. 16257202
IC50 (binding) = 2.55 uM Inhibitory activity against recombinant human MCD MBP fusion protein ChEMBL. 16257202

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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