Detailed information for compound 1406980

Basic information

Technical information
  • TDR Targets ID: 1406980
  • Name: [5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl -2-methoxyphenyl]-pyrrolidin-1-ylmethanone
  • MW: 447.523 | Formula: C22H26FN3O4S
  • H donors: 0 H acceptors: 3 LogP: 2.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C(=O)N1CCCC1)S(=O)(=O)N1CCN(CC1)c1ccc(cc1)F
  • InChi: 1S/C22H26FN3O4S/c1-30-21-9-8-19(16-20(21)22(27)25-10-2-3-11-25)31(28,29)26-14-12-24(13-15-26)18-6-4-17(23)5-7-18/h4-9,16H,2-3,10-15H2,1H3
  • InChiKey: QSFOHWGHRKJBLS-UHFFFAOYSA-N  

Network

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Synonyms

  • [5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxy-phenyl]-pyrrolidin-1-yl-methanone
  • [5-[[4-(4-fluorophenyl)-1-piperazinyl]sulfonyl]-2-methoxyphenyl]-1-pyrrolidinylmethanone
  • STK240219
  • ASN 14579035

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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
Echinococcus granulosus ecdysone induced protein 78C 0.0615 0.7859 0.7859
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0615 0.7859 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0615 0.7859 0.7859
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0615 0.7859 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0615 0.7859 1
Echinococcus multilocularis FTZ F1 alpha 0.0615 0.7859 0.7859
Loa Loa (eye worm) steroid hormone receptor 0.0615 0.7859 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0615 0.7859 0.7859
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0615 0.7859 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0615 0.7859 0.7859
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0615 0.7859 0.7859
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0615 0.7859 1
Plasmodium vivax glutamine synthetase, putative 0.0446 0.3291 0.5
Mycobacterium tuberculosis Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II) 0.0446 0.3291 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0615 0.7859 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0615 0.7859 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0615 0.7859 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0615 0.7859 0.7859
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0615 0.7859 0.7859
Schistosoma mansoni thyroid hormone receptor 0.0615 0.7859 0.7859
Loa Loa (eye worm) hypothetical protein 0.0615 0.7859 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0615 0.7859 0.7859
Echinococcus multilocularis thyroid hormone receptor alpha 0.0615 0.7859 0.7859
Loa Loa (eye worm) hypothetical protein 0.0615 0.7859 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0615 0.7859 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0615 0.7859 0.7859
Loa Loa (eye worm) hypothetical protein 0.0615 0.7859 1
Loa Loa (eye worm) hypothetical protein 0.0615 0.7859 1
Onchocerca volvulus 0.0615 0.7859 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0615 0.7859 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0615 0.7859 0.7859
Mycobacterium ulcerans glutamine synthetase 0.0446 0.3291 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0615 0.7859 0.7859
Toxoplasma gondii glutamine synthetase, type I, putative 0.0446 0.3291 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0615 0.7859 1
Mycobacterium leprae PROBABLE GLUTAMINE SYNTHETASE GLNA2 (GLUTAMINE SYNTHASE) (GS-II) 0.0446 0.3291 0.5
Schistosoma mansoni coup transcription factor 0.0615 0.7859 0.7859
Brugia malayi Nuclear hormone receptor-like 1 0.0615 0.7859 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0615 0.7859 1
Brugia malayi steroid hormone receptor 0.0615 0.7859 1
Loa Loa (eye worm) hypothetical protein 0.0615 0.7859 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0615 0.7859 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0615 0.7859 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0615 0.7859 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0615 0.7859 0.7859
Loa Loa (eye worm) hypothetical protein 0.0615 0.7859 1
Schistosoma mansoni RAR-like nuclear receptor 0.0615 0.7859 0.7859
Loa Loa (eye worm) hypothetical protein 0.0615 0.7859 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0615 0.7859 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0615 0.7859 0.7859
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0615 0.7859 0.7859
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0615 0.7859 1
Schistosoma mansoni thyroid hormone receptor 0.0615 0.7859 0.7859
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0615 0.7859 0.7859
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0615 0.7859 0.7859
Loa Loa (eye worm) Gln-2 protein 0.0446 0.3291 0.4187
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0615 0.7859 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0615 0.7859 0.7859
Schistosoma mansoni nuclear hormone receptor 0.0615 0.7859 0.7859
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0615 0.7859 0.7859
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0615 0.7859 0.7859
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0615 0.7859 0.7859
Brugia malayi nuclear receptor NHR-88 0.0615 0.7859 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0615 0.7859 1
Brugia malayi ecdysteroid receptor 0.0615 0.7859 1
Schistosoma mansoni retinoic acid receptor RXR 0.0615 0.7859 0.7859
Onchocerca volvulus Bile acid receptor homolog 0.0615 0.7859 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0615 0.7859 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0615 0.7859 0.7859
Plasmodium falciparum glutamine synthetase, putative 0.0446 0.3291 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0615 0.7859 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0615 0.7859 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0615 0.7859 0.7859
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0615 0.7859 1
Echinococcus granulosus FTZ F1 alpha 0.0615 0.7859 0.7859
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0615 0.7859 1
Mycobacterium ulcerans glutamine synthetase GlnA1 0.0446 0.3291 0.5
Brugia malayi nuclear hormone receptor 0.0615 0.7859 1
Loa Loa (eye worm) hypothetical protein 0.0615 0.7859 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 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) 14.7157 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.