Detailed information for compound 29778

Basic information

Technical information
  • TDR Targets ID: 29778
  • Name: 3-(4-methylsulfonylphenyl)-2-pyridin-3-ylcycl opent-2-en-1-one
  • MW: 313.371 | Formula: C17H15NO3S
  • H donors: 0 H acceptors: 4 LogP: 1.52 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCC(=C1c1cccnc1)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C17H15NO3S/c1-22(20,21)14-6-4-12(5-7-14)15-8-9-16(19)17(15)13-3-2-10-18-11-13/h2-7,10-11H,8-9H2,1H3
  • InChiKey: PKMFIFDWBWWDIQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(4-methylsulfonylphenyl)-2-(3-pyridyl)cyclopent-2-en-1-one
  • 3-(4-methylsulfonylphenyl)-2-(3-pyridyl)-1-cyclopent-2-enone
  • 3-(4-methylsulfonylphenyl)-2-pyridin-3-yl-cyclopent-2-en-1-one
  • 3-(4-mesylphenyl)-2-(3-pyridyl)cyclopent-2-en-1-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) Starlite/ChEMBL References

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 steroid hormone receptor ad4bp 0.0048 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0048 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0048 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0048 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0048 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0048 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0048 1 1
Onchocerca volvulus 0.0048 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0048 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0048 1 1
Schistosoma mansoni thyroid hormone receptor 0.0048 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0048 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0048 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0048 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0048 1 1
Schistosoma mansoni coup transcription factor 0.0048 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0048 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0048 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0048 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0048 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0048 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0048 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0048 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0048 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0048 1 1
Schistosoma mansoni thyroid hormone receptor 0.0048 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0048 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0048 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0048 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0048 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0048 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 1 1
Brugia malayi nuclear receptor NHR-88 0.0048 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0048 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0048 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0048 1 1
Echinococcus granulosus FTZ F1 alpha 0.0048 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0048 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0048 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0048 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0048 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0048 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0048 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0048 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0048 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0048 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 1 1
Schistosoma mansoni nuclear hormone receptor 0.0048 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0048 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0048 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0048 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0048 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0048 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0048 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0048 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0048 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0048 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0048 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0048 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0048 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 1 1
Brugia malayi steroid hormone receptor 0.0048 1 1
Brugia malayi nuclear hormone receptor 0.0048 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0048 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0048 1 1

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = 0 % Compound was tested for rat for 10 days at 100 mg/kg/day measured as Cr leakage; Clean (1 death) ChEMBL. 10197970
Cr leakage (functional) 0 Compound was tested for 10 days at 100 mg/kg/day in rats activity measured as Cr leakage; Clean ChEMBL. 10197970
ED50 (functional) = 0.7 mg kg-1 In vivo efficacy of the compound was evaluated using a carageenen-induced rat pyresis model as ED50. ChEMBL. 10197970
ED50 (functional) = 0.7 mg kg-1 In vivo efficacy of the compound was evaluated using a carageenen-induced rat hyperalgesia model as ED50. ChEMBL. 10197970
ED50 (functional) = 1.7 mg kg-1 In vivo efficacy of the compound was evaluated using a carageenen-induced rat paw edema model as ED50. ChEMBL. 10197970
GI clearence (functional) = 0 Compound was tested for rat GI (gastrotoxicity) tolerance; value is 11/12 ChEMBL. 10197970
IC50 (binding) = 0.17 uM In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells. ChEMBL. 10197970
IC50 (binding) = 0.17 uM In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells. ChEMBL. 10197970
IC50 (binding) = 0.64 uM In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay. ChEMBL. 10197970
IC50 (binding) = 0.64 uM In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay. ChEMBL. 10197970
IC50 (binding) = 34 uM In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes . ChEMBL. 10197970
IC50 (binding) = 34 uM In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes . ChEMBL. 10197970
IC50 (binding) = 73 uM In vitro potency against human Prostaglandin G/H synthase 1 (hCOX-1) in the human whole blood assay. ChEMBL. 10197970
IC50 (binding) = 73 uM In vitro potency against human Prostaglandin G/H synthase 1 (hCOX-1) in the human whole blood assay. ChEMBL. 10197970
ID50 (functional) = 0.6 mg kg-1 In vivo efficacy of the compound was evaluated in adjvant arthritis(21 day) ChEMBL. 10197970

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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