Detailed information for compound 303954

Basic information

Technical information
  • TDR Targets ID: 303954
  • Name: 3-[[4-(trifluoromethyl)phenyl]methyl]piperidi ne-2,6-dione
  • MW: 271.235 | Formula: C13H12F3NO2
  • H donors: 1 H acceptors: 2 LogP: 2.2 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1ccc(cc1)CC1CCC(=O)NC1=O)(F)F
  • InChi: 1S/C13H12F3NO2/c14-13(15,16)10-4-1-8(2-5-10)7-9-3-6-11(18)17-12(9)19/h1-2,4-5,9H,3,6-7H2,(H,17,18,19)
  • InChiKey: AXKXGWCMJJEYSA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[4-(trifluoromethyl)benzyl]piperidine-2,6-quinone
  • NSC612073

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 glutamate receptor kainate 0.003 0.1391 0.0365
Schistosoma mansoni glutamate receptor NMDA 0.003 0.1391 0.0365
Onchocerca volvulus 0.0029 0.1197 0.5
Onchocerca volvulus 0.0029 0.1197 0.5
Brugia malayi Glutamate receptor 1 precursor 0.003 0.1391 1
Onchocerca volvulus 0.0029 0.1197 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0035 0.6517 0.6044
Schistosoma mansoni glutamate receptor kainate 0.003 0.1391 0.0365
Onchocerca volvulus 0.0029 0.1197 0.5
Onchocerca volvulus 0.0029 0.1197 0.5
Onchocerca volvulus 0.0029 0.1197 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0039 1 1
Onchocerca volvulus 0.0029 0.1197 0.5
Onchocerca volvulus 0.0029 0.1197 0.5
Schistosoma mansoni ATP-binding cassette transporter 0.003 0.1391 0.0365
Chlamydia trachomatis glutamine binding protein 0.0028 0 0.5
Schistosoma mansoni glutamate receptor kainate 0.003 0.1391 0.0365
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0035 0.6517 0.6044
Onchocerca volvulus 0.0029 0.1197 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0035 0.6517 0.6044
Onchocerca volvulus 0.0029 0.1197 0.5
Onchocerca volvulus 0.0029 0.1197 0.5
Onchocerca volvulus 0.0029 0.1197 0.5
Loa Loa (eye worm) glutamate receptor 2 0.003 0.1391 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0035 0.6517 0.6044
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0028 0 0.5
Echinococcus multilocularis glutamate receptor 2 0.003 0.1391 0.022
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0035 0.6517 0.6044
Echinococcus granulosus glutamate receptor 2 0.0035 0.6517 0.6044
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0035 0.6517 0.6044
Schistosoma mansoni glutamate receptor NMDA 0.0035 0.6517 1
Echinococcus multilocularis nmda type glutamate receptor 0.0039 1 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0028 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0029 0.1197 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0035 0.6517 0.6044
Onchocerca volvulus 0.0029 0.1197 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0028 0 0.5
Schistosoma mansoni glutamate receptor AMPA 0.003 0.1391 0.0365
Echinococcus granulosus glutamate NMDA receptor subunit 0.003 0.1391 0.022
Schistosoma mansoni glutamate receptor AMPA 0.003 0.1391 0.0365
Echinococcus multilocularis glutamate receptor 2 0.0035 0.6517 0.6044
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0029 0.1197 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0028 0 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.003 0.1391 0.022
Loa Loa (eye worm) glutamate receptor 1 0.003 0.1391 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0035 0.6517 0.6044
Onchocerca volvulus 0.0029 0.1197 0.5
Onchocerca volvulus 0.0029 0.1197 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0028 0 0.5
Onchocerca volvulus 0.0029 0.1197 0.5
Onchocerca volvulus 0.0029 0.1197 0.5
Brugia malayi Glutamate receptor 2 precursor 0.003 0.1391 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 mg kg-1 Anticonvulsant activity of the compound against maximal electroshock induced seizures (MES) after 0.5 h at 300 mg/kg; Active ChEMBL. 2308142
Activity (functional) 0 mg kg-1 Anticonvulsant activity of the compound against maximal electroshock induced seizures (MES) after 4 hr at 300 mg/kg; Active ChEMBL. 2308142
Activity (functional) 0 mg kg-1 Anticonvulsant activity of the compound against subcutaneous administered Metrazol induced seizures (scMET) after 0.5 hr at 100 mg/kg; Active ChEMBL. 2308142
Activity (functional) 0 mg kg-1 Anticonvulsant activity of the compound against subcutaneous administered Metrazol induced seizures (scMET) after 4 hr at 300 mg/kg; Active ChEMBL. 2308142
ED50 (functional) = 119.3 mg kg-1 The effective dose of compound was tested against subcutaneous administered Metrazol induced seizures after intraperitoneal administration ChEMBL. 2308142
ED50 (functional) = 119.3 mg kg-1 The effective dose of compound was tested against subcutaneous administered Metrazol induced seizures after intraperitoneal administration ChEMBL. 2308142
ED50 (functional) = 126.3 mg kg-1 The effective dose of compound was tested against maximal electroshock induced seizures after intraperitoneal administration ChEMBL. 2308142
ED50 (functional) = 126.3 mg kg-1 The effective dose of compound was tested against maximal electroshock induced seizures after intraperitoneal administration ChEMBL. 2308142
Ratio (functional) = 2.76 Protective index was calculated (TD50/ED50) in MES assay in mice after intraperitoneal administration ChEMBL. 2308142
Ratio (functional) = 2.92 Protective index was calculated (TD50/ED50) in scMET assay in mice after intraperitoneal administration ChEMBL. 2308142
TD50 (ADMET) = 348.6 mg kg-1 The cytotoxicity of the compound after intraperitoneal administration ChEMBL. 2308142
TD50 (ADMET) = 348.6 mg kg-1 The cytotoxicity of the compound after intraperitoneal administration ChEMBL. 2308142
Toxicity (ADMET) 0 mg kg-1 The Neurologic toxicity of the compound was tested by measuring rotorod test after 0.5 h at 300 mg/kg; Active ChEMBL. 2308142
Toxicity (ADMET) 0 mg kg-1 The Neurologic toxicity of the compound was tested by measuring rotorod test after 4 hr at 300 mg/kg; Active ChEMBL. 2308142
TPE (ADMET) = 1 Time of peak effect was determined for toxicity ChEMBL. 2308142
TPE (functional) = 2 Time of peak effect was determined for activity in MES ChEMBL. 2308142

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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