Detailed information for compound 174637

Basic information

Technical information
  • TDR Targets ID: 174637
  • Name: 5-hydroxy-1-propyl-5-[3-(trifluoromethyl)phen yl]pyrrolidin-2-one
  • MW: 287.278 | Formula: C14H16F3NO2
  • H donors: 1 H acceptors: 2 LogP: 2.33 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN1C(=O)CCC1(O)c1cccc(c1)C(F)(F)F
  • InChi: 1S/C14H16F3NO2/c1-2-8-18-12(19)6-7-13(18,20)10-4-3-5-11(9-10)14(15,16)17/h3-5,9,20H,2,6-8H2,1H3
  • InChiKey: SQCXPRWFMATVNS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-hydroxy-1-propyl-5-[3-(trifluoromethyl)phenyl]-2-pyrrolidinone
  • 5-hydroxy-1-propyl-5-[3-(trifluoromethyl)phenyl]-2-pyrrolidone
  • 93061-24-6
  • 2-Pyrrolidinone, 5-hydroxy-1-propyl-5-(3-(trifluoromethyl)phenyl)-
  • 5-Hydroxy-1-propyl-5-(3-(trifluoromethyl)phenyl)-2-pyrrolidinone
  • BRN 6524724

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 Neurotrimin precursor (hNT) 0.002 0.0267 0.1032
Trypanosoma cruzi cdc2-related kinase 1 0.0093 0.2588 0.9907
Brugia malayi Immunoglobulin I-set domain containing protein 0.002 0.0267 0.0267
Loa Loa (eye worm) thymidylate synthase 0.0067 0.1744 0.1744
Schistosoma mansoni dihydrofolate reductase 0.0027 0.0491 0.1899
Loa Loa (eye worm) hypothetical protein 0.002 0.0267 0.0267
Brugia malayi Fibronectin type III domain containing protein 0.002 0.0267 0.0267
Echinococcus multilocularis cyclin dependent kinase 5 0.0093 0.2588 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0267 0.0267
Echinococcus granulosus cyclin dependent kinase 1 0.0093 0.2588 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0093 0.2588 0.2588
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0093 0.2588 0.2588
Loa Loa (eye worm) hypothetical protein 0.002 0.0267 0.0267
Chlamydia trachomatis dihydrofolate reductase 0.0027 0.0491 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.0093 0.2588 1
Echinococcus granulosus defective proboscis extension response 0.002 0.0267 0.1032
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0094 0.2607 1
Trichomonas vaginalis CMGC family protein kinase 0.0093 0.2588 1
Schistosoma mansoni nephrin 0.0025 0.043 0.1662
Echinococcus multilocularis dihydrofolate reductase 0.0027 0.0491 0.1899
Mycobacterium ulcerans thymidylate synthase 0.0067 0.1744 1
Echinococcus granulosus twitchin 0.0026 0.0462 0.1784
Loa Loa (eye worm) dihydrofolate reductase 0.0027 0.0491 0.0491
Echinococcus granulosus neuroglian 0.0025 0.043 0.1662
Brugia malayi thymidylate synthase 0.0067 0.1744 0.1744
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0093 0.2588 1
Echinococcus granulosus thymidylate synthase 0.0067 0.1744 0.6738
Echinococcus multilocularis basement membrane specific heparan sulfate 0.002 0.0267 0.1032
Entamoeba histolytica cell division protein kinase 2, putative 0.0093 0.2588 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0094 0.2607 0.0211
Loa Loa (eye worm) hypothetical protein 0.0092 0.2557 0.2557
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0327 1 1
Echinococcus granulosus dihydrofolate reductase 0.0027 0.0491 0.1899
Onchocerca volvulus 0.0067 0.1744 0.1872
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.002 0.0267 0.1032
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0093 0.2588 0.2588
Giardia lamblia Kinase, CMGC CDK 0.0093 0.2588 0.5
Giardia lamblia Kinase, CMGC CDK 0.0093 0.2588 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0067 0.1744 1
Echinococcus multilocularis neuroglian 0.0025 0.043 0.1662
Brugia malayi hypothetical protein 0.0032 0.0635 0.0635
Schistosoma mansoni tyrosine kinase 0.0014 0.0058 0.0224
Echinococcus multilocularis thymidylate synthase 0.0067 0.1744 0.6738
Brugia malayi hypothetical protein 0.002 0.0267 0.0267
Trichomonas vaginalis CMGC family protein kinase 0.0093 0.2588 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0267 0.0267
Echinococcus multilocularis roundabout 2 0.0032 0.0638 0.2466
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0094 0.2607 0.0199
Brugia malayi Protein kinase domain containing protein 0.0093 0.2588 0.2588
Loa Loa (eye worm) hypothetical protein 0.002 0.0267 0.0267
Trichomonas vaginalis CMGC family protein kinase 0.0093 0.2588 1
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.2588 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0094 0.2607 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0638 0.0638
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.2588 1
Mycobacterium tuberculosis Hypothetical protein 0.0032 0.0635 0.1148
Echinococcus multilocularis cyclin dependent kinase 0.0093 0.2588 1
Schistosoma mansoni vesicular amine transporter 0.002 0.0267 0.1032
Echinococcus multilocularis Immunoglobulin 0.002 0.0267 0.1032
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0027 0.0475 0.1836
Echinococcus granulosus roundabout 2 0.0032 0.0638 0.2466
Brugia malayi dihydrofolate reductase family protein 0.0027 0.0491 0.0491
Leishmania major pteridine reductase 1 0.0122 0.3505 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0475 0.0475
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0094 0.2607 1
Onchocerca volvulus Tyrosine kinase homolog 0.0306 0.9317 1
Echinococcus multilocularis Immunoglobulin 0.002 0.0267 0.1032
Loa Loa (eye worm) hypothetical protein 0.0032 0.0638 0.0638
Echinococcus granulosus cyclin dependent kinase 0.0093 0.2588 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0094 0.2607 1
Trypanosoma cruzi cdc2-related kinase 1 0.0093 0.2588 0.9907
Echinococcus granulosus cyclin dependent kinase 5 0.0093 0.2588 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0067 0.1744 0.6738
Trypanosoma cruzi cdc2-related kinase 3 0.0093 0.2588 0.9907
Trypanosoma brucei pteridine reductase 1 0.0121 0.3455 1
Schistosoma mansoni cell adhesion molecule 0.0027 0.0475 0.1836
Brugia malayi cell division control protein 2 homolog 0.0093 0.2588 0.2588
Echinococcus multilocularis cyclin dependent kinase 1 0.0093 0.2588 1
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0013 0.0032 0.0032
Brugia malayi Dihydrofolate reductase 0.0027 0.0491 0.0491
Loa Loa (eye worm) hypothetical protein 0.002 0.0267 0.0267
Echinococcus granulosus Immunoglobulin 0.002 0.0267 0.1032
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0067 0.1744 1
Onchocerca volvulus 0.0299 0.9096 0.9763
Entamoeba histolytica cell division protein kinase 2, putative 0.0093 0.2588 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0093 0.2588 0.9907

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 150 mg kg-1 Anticonvulsant activity against N-sulfamoylhexahydrozepine (10 mice were used per dose, ip) ChEMBL. 3965710
ED50 (functional) = 150 mg kg-1 Anticonvulsant activity against N-sulfamoylhexahydrozepine (10 mice were used per dose, ip) ChEMBL. 3965710
ED50 (functional) > 200 mg kg-1 Effective dose against Mice ataxia, ip administration ChEMBL. 3965710
ED50 (functional) > 200 mg kg-1 Effective dose against Mice docility, ip administration ChEMBL. 3965710
ED50 (functional) = 200 mg kg-1 Effective dose against loss of righting reflex in mice (10 mice per dose, ip) ChEMBL. 3965710
ED50 (functional) > 200 mg kg-1 Effective dose against Mice ataxia, ip administration ChEMBL. 3965710
ED50 (functional) > 200 mg kg-1 Effective dose against Mice docility, ip administration ChEMBL. 3965710
ED50 (functional) = 200 mg kg-1 Effective dose against loss of righting reflex in mice (10 mice per dose, ip) ChEMBL. 3965710
LD50 (ADMET) > 400 mg kg-1 Lethal dose was obtained by 2-h post administration (ip), using four male Royal Hart Wistar rats ChEMBL. 3965710
ND50 (functional) > 200 mg kg-1 Ability to produce neurological deficit in the rotorod test (10 mice were used per dose, ip) ChEMBL. 3965710
ND50 (functional) > 200 mg kg-1 Ability to produce neurological deficit in the rotorod test (10 mice were used per dose, ip) ChEMBL. 3965710
RD50 (functional) = 131.9 mg kg-1 Ability to reinduce anesthesia (70 mg/kg, iv) following recovery of loss of righting reflex obtained with hexobarbital. ChEMBL. 3965710
RD50 (functional) = 131.9 mg kg-1 Ability to reinduce anesthesia (70 mg/kg, iv) following recovery of loss of righting reflex obtained with hexobarbital. ChEMBL. 3965710

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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