Detailed information for compound 1387042

Basic information

Technical information
  • TDR Targets ID: 1387042
  • Name: 3-[(2-fluorophenyl)methylamino]-1-phenylpyrro lidine-2,5-dione
  • MW: 298.312 | Formula: C17H15FN2O2
  • H donors: 1 H acceptors: 2 LogP: 2 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CC(C(=O)N1c1ccccc1)NCc1ccccc1F
  • InChi: 1S/C17H15FN2O2/c18-14-9-5-4-6-12(14)11-19-15-10-16(21)20(17(15)22)13-7-2-1-3-8-13/h1-9,15,19H,10-11H2
  • InChiKey: GCSJHFTXUYLBSB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(2-fluorophenyl)methylamino]-1-phenyl-pyrrolidine-2,5-dione
  • 3-[(2-fluorobenzyl)amino]-1-phenyl-pyrrolidine-2,5-quinone
  • BAS 01861455
  • 3-(2-Fluoro-benzylamino)-1-phenyl-pyrrolidine-2,5-dione
  • MLS000068731
  • SMR000010815

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0117 0.035 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0117 0.035 1
Echinococcus granulosus ecdysone induced protein 78C 0.0117 0.035 0.035
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0117 0.035 0.0364
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0117 0.035 0.0364
Loa Loa (eye worm) hypothetical protein 0.0117 0.035 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0117 0.035 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0117 0.035 1
Onchocerca volvulus Bile acid receptor homolog 0.0117 0.035 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0117 0.035 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0117 0.035 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0117 0.035 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0117 0.035 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0117 0.035 0.0364
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1571 0.9608 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0117 0.035 0.035
Schistosoma mansoni nuclear hormone receptor 0.0117 0.035 0.035
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0117 0.035 0.0364
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0117 0.035 0.035
Loa Loa (eye worm) hypothetical protein 0.0117 0.035 1
Echinococcus multilocularis FTZ F1 alpha 0.0117 0.035 0.0364
Schistosoma mansoni retinoic acid receptor RXR 0.1633 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0117 0.035 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0117 0.035 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.5841 0.6079
Schistosoma mansoni thyroid hormone receptor 0.0117 0.035 0.035
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0117 0.035 1
Echinococcus granulosus FTZ F1 alpha 0.0117 0.035 0.035
Loa Loa (eye worm) steroid hormone receptor 0.0117 0.035 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.035 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.035 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0117 0.035 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0117 0.035 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0117 0.035 0.035
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0117 0.035 0.035
Echinococcus multilocularis thyroid hormone receptor alpha 0.0117 0.035 0.0364
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0117 0.035 1
Brugia malayi nuclear receptor NHR-88 0.0117 0.035 1
Brugia malayi steroid hormone receptor 0.0117 0.035 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0117 0.035 0.035
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0117 0.035 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0117 0.035 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0117 0.035 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.035 1
Onchocerca volvulus 0.0117 0.035 0.5
Schistosoma mansoni coup transcription factor 0.0117 0.035 0.035
Loa Loa (eye worm) hypothetical protein 0.0117 0.035 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0117 0.035 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0117 0.035 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0117 0.035 0.0364
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0117 0.035 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1376 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0117 0.035 0.035
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0117 0.035 0.035
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0117 0.035 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0117 0.035 0.0364
Brugia malayi ecdysteroid receptor 0.0117 0.035 1
Brugia malayi Steroid receptor seven-up type 2 0.0117 0.035 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0117 0.035 0.035
Schistosoma mansoni thyroid hormone receptor 0.0117 0.035 0.035
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0117 0.035 0.035
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0117 0.035 1
Schistosoma mansoni RAR-like nuclear receptor 0.0117 0.035 0.035
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0117 0.035 0.035
Loa Loa (eye worm) hypothetical protein 0.0117 0.035 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0117 0.035 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0117 0.035 0.0364
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0117 0.035 0.035
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0117 0.035 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0117 0.035 0.035
Schistosoma mansoni steroid hormone receptor ad4bp 0.0117 0.035 0.035
Brugia malayi nuclear hormone receptor 0.0117 0.035 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.035 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0052 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 0.2512 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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