Detailed information for compound 253413

Basic information

Technical information
  • TDR Targets ID: 253413
  • Name: 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1- yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
  • MW: 378.348 | Formula: C18H17F3N4O2
  • H donors: 0 H acceptors: 2 LogP: 3.2 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1oc2c(n1CN1CCN(CC1)c1cccc(c1)C(F)(F)F)nccc2
  • InChi: 1S/C18H17F3N4O2/c19-18(20,21)13-3-1-4-14(11-13)24-9-7-23(8-10-24)12-25-16-15(27-17(25)26)5-2-6-22-16/h1-6,11H,7-10,12H2
  • InChiKey: RBRJDOPXFVWFDZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxazolo[4,5-b]pyridin-2-one
  • 3-[[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]methyl]-2-oxazolo[4,5-b]pyridinone
  • 3-[[4-[3-(trifluoromethyl)phenyl]piperazino]methyl]oxazolo[4,5-b]pyridin-2-one
  • 134337-26-1
  • 3-((4-(3-(Trifluoromethyl)phenyl)-1-piperazinyl)methyl)oxazolo(4,5-b)pyridin-2(3H)-one
  • Oxazolo(4,5-b)pyridin-2(3H)-one, 3-((4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)methyl)-

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
Schistosoma mansoni o-methyltransferase 0.0136 0.0867 0.9997
Schistosoma mansoni alpha-glucosidase 0.0136 0.0868 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0111 0.107
Schistosoma mansoni o-methyltransferase 0.0136 0.0867 0.9997
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.0577 0.5552
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0807 0.6066 1
Brugia malayi O-methyltransferase family protein 0.0136 0.0867 0.835
Echinococcus multilocularis neutral alpha glucosidase AB 0.0035 0.0083 0.005
Brugia malayi Glycosyl hydrolases family 31 protein 0.0159 0.1039 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0035 0.0083 0.0795
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0083 0.5
Leishmania major alpha glucosidase II subunit, putative 0.0035 0.0083 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0083 0.1832
Loa Loa (eye worm) hypothetical protein 0.0099 0.0577 0.5552
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.0347 0.3344
Brugia malayi MH2 domain containing protein 0.0116 0.071 0.6839
Echinococcus granulosus lysosomal alpha glucosidase 0.0159 0.1039 1
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0053 0.0506
Schistosoma mansoni hypothetical protein 0.0068 0.0334 0.3455
Echinococcus multilocularis chromobox protein 1 0.0069 0.0347 0.049
Echinococcus multilocularis lysosomal alpha glucosidase 0.0159 0.1039 0.164
Loa Loa (eye worm) hypothetical protein 0.0068 0.0334 0.3216
Trichomonas vaginalis chromobox protein, putative 0.0069 0.0347 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0.0083 0.1832
Loa Loa (eye worm) O-methyltransferase 0.0136 0.0867 0.835
Schistosoma mansoni hypothetical protein 0.0105 0.0622 0.6991
Loa Loa (eye worm) hypothetical protein 0.003 0.0046 0.0443
Brugia malayi O-methyltransferase family protein 0.0136 0.0867 0.835
Wolbachia endosymbiont of Brugia malayi O-methyltransferase 0.0136 0.0867 0.5
Echinococcus granulosus neutral alpha glucosidase AB 0.0035 0.0083 0.0305
Schistosoma mansoni chromobox protein 0.0069 0.0347 0.3617
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0134 0.3419
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0053 0.0506
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0 0.5
Onchocerca volvulus 0.0092 0.0521 0.5778
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0134 0.1071
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0111 0.0793
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0083 0.1832
Brugia malayi chromobox protein homolog 3 0.0039 0.0111 0.107
Loa Loa (eye worm) hypothetical protein 0.0136 0.0867 0.835
Echinococcus multilocularis lysosomal alpha glucosidase 0.0159 0.1039 0.164
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.071 0.6839
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0111 0.2714
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0083 0.1832
Schistosoma mansoni alpha-glucosidase 0.0136 0.0868 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0035 0.0083 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0083 0.5
Schistosoma mansoni chromobox protein 0.0069 0.0347 0.3617
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0083 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0159 0.1039 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0083 1
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.1178 0.8942 1
Trichomonas vaginalis chromobox protein, putative 0.0069 0.0347 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0.0083 0.1832
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0111 0.2714
Brugia malayi Heterochromatin protein 1 0.0069 0.0347 0.3344
Trypanosoma brucei RNA helicase, putative 0.0105 0.0622 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0053 0.0506
Echinococcus granulosus chromobox protein 1 0.0069 0.0347 0.2989
Brugia malayi O-methyltransferase family protein 0.0136 0.0867 0.835
Brugia malayi O-methyltransferase 0.0136 0.0867 0.835
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0083 0.1832
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0083 0.1832
Onchocerca volvulus 0.0136 0.0867 1
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0134 0.3419
Mycobacterium leprae PROBABLE METHYLTRANSFERASE 0.0136 0.0867 0.5
Onchocerca volvulus 0.0136 0.0867 1
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.0334 0.3216
Echinococcus granulosus chromobox protein 1 0.0069 0.0347 0.2989
Schistosoma mansoni alpha glucosidase 0.0035 0.0083 0.0369
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0083 0.1832
Brugia malayi Glycosyl hydrolases family 31 protein 0.0035 0.0083 0.0795
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.0577 0.5552
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0 0.5
Schistosoma mansoni o-methyltransferase 0.0136 0.0867 0.9997
Echinococcus multilocularis chromobox protein 1 0.0069 0.0347 0.049
Trypanosoma brucei glucosidase, putative 0.0035 0.0083 0.1327
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0053 0.0506
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.0577 0.5552
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0083 0.1832
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.071 0.6839
Schistosoma mansoni o-methyltransferase 0.0136 0.0867 0.9997

Activities

Activity type Activity value Assay description Source Reference
Behavior (functional) 0 General behavior in mice after oral administratin of the compound (500 mg/kg) using acute toxicity assay; Increased muscular tonus ChEMBL. 8386248
ED50 (functional) = 3.6 mg kg-1 Analgesic activity in mice using p-phenylquinone test. ChEMBL. 8386248
ED50 (functional) = 3.6 mg kg-1 Analgesic activity in mice using p-phenylquinone test. ChEMBL. 8386248
Inhibition (functional) = 25 % Anti-inflammatory effect expressed as % inhibition at 50 mg/kg in acute carrageenan paw edema test in rats ChEMBL. 8386248
Mortality (ADMET) = 50 % Percent mortality in mice after oral administratin of the compound (500 mg/kg) using acute toxicity assay ChEMBL. 8386248
Mortality (ADMET) = 50 % Percent mortality in mice after oral administratin of the compound (500 mg/kg) using acute toxicity assay ChEMBL. 8386248

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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