Detailed information for compound 250943

Basic information

Technical information
  • TDR Targets ID: 250943
  • Name: 6-[(4-chlorophenyl)methoxy]-4-(4-fluorophenyl )-3-(4-methylsulfonylphenyl)pyran-2-one
  • MW: 484.924 | Formula: C25H18ClFO5S
  • H donors: 0 H acceptors: 3 LogP: 5.24 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1cc(OCc2ccc(cc2)Cl)oc(=O)c1c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C25H18ClFO5S/c1-33(29,30)21-12-6-18(7-13-21)24-22(17-4-10-20(27)11-5-17)14-23(32-25(24)28)31-15-16-2-8-19(26)9-3-16/h2-14H,15H2,1H3
  • InChiKey: ASZQVEOULFEDLC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[(4-chlorophenyl)methoxy]-4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-2-pyranone
  • 6-(4-chlorobenzyl)oxy-4-(4-fluorophenyl)-3-(4-mesylphenyl)pyran-2-one

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
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0196 0.5582 1
Loa Loa (eye worm) diaphorase 0.0022 0.0216 0.0216
Echinococcus granulosus methionine synthase reductase 0.0121 0.3266 0.3368
Giardia lamblia Nitric oxide synthase, inducible 0.0174 0.4894 1
Echinococcus multilocularis roundabout 2 0.0025 0.0303 0.0122
Loa Loa (eye worm) FAD binding domain-containing protein 0.0121 0.3266 0.3266
Entamoeba histolytica type A flavoprotein, putative 0.0075 0.1844 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0121 0.3266 0.3368
Brugia malayi diaphorase 0.0022 0.0216 0.0109
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0196 0.5582 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0075 0.1844 0.3033
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0075 0.1844 0.3033
Chlamydia trachomatis sulfite reductase 0.0121 0.3266 1
Loa Loa (eye worm) TK protein kinase 0.0339 1 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0019 0.0108 0.0108
Mycobacterium tuberculosis Possible oxygenase 0.0022 0.0216 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0196 0.5582 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0097 0.2532 1
Echinococcus granulosus twitchin 0.0021 0.0187 0.0193
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0022 0.0216 0.0223
Echinococcus multilocularis cytochrome b5 reductase 4 0.0022 0.0216 0.0031
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0022 0.0216 0.0031
Toxoplasma gondii flavodoxin domain-containing protein 0.0097 0.2532 1
Treponema pallidum flavodoxin 0.0075 0.1844 1
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0329 0.9697 1
Brugia malayi flavodoxin family protein 0.0196 0.5582 0.5534
Plasmodium vivax flavodoxin domain containing protein 0.0174 0.4894 0.8717
Entamoeba histolytica type A flavoprotein, putative 0.0075 0.1844 0.5
Trypanosoma cruzi p450 reductase, putative 0.0196 0.5582 1
Giardia lamblia Hypothetical protein 0.0174 0.4894 1
Echinococcus granulosus roundabout 2 0.0025 0.0303 0.0313
Onchocerca volvulus 0.0022 0.0216 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0303 0.0303
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0022 0.0216 0.0216
Leishmania major p450 reductase, putative 0.0196 0.5582 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0196 0.5582 0.5673
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0196 0.5582 1
Schistosoma mansoni diflavin oxidoreductase 0.0097 0.2532 0.2611
Leishmania major cytochrome P450 reductase, putative 0.0174 0.4894 0.8717
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0196 0.5582 1
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0329 0.9697 1
Echinococcus multilocularis methionine synthase reductase 0.0121 0.3266 0.3238
Entamoeba histolytica type A flavoprotein, putative 0.0075 0.1844 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0196 0.5582 1
Plasmodium vivax hypothetical protein, conserved 0.0075 0.1844 0.3033
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0075 0.1844 0.3033
Schistosoma mansoni nephrin 0.0021 0.0187 0.0193
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0022 0.0216 0.0223
Loa Loa (eye worm) hypothetical protein 0.0025 0.0303 0.0303
Trichomonas vaginalis sulfite reductase, putative 0.0196 0.5582 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0196 0.5582 0.5757
Echinococcus granulosus neuroglian 0.0021 0.0187 0.0193
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0196 0.5582 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0099 0.2578 0.2659
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0022 0.0216 0.5
Schistosoma mansoni tyrosine kinase 0.0329 0.9697 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0196 0.5582 0.5582
Mycobacterium tuberculosis Probable oxidoreductase 0.0022 0.0216 0.5
Echinococcus granulosus cytochrome b5 reductase 4 0.0022 0.0216 0.0223
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0075 0.1844 0.3033
Brugia malayi FAD binding domain containing protein 0.0121 0.3266 0.3193
Brugia malayi flavodoxin family protein 0.0075 0.1844 0.1755
Mycobacterium tuberculosis Probable monooxygenase 0.0022 0.0216 0.5
Schistosoma mansoni cytochrome B5 0.0022 0.0216 0.0223
Loa Loa (eye worm) hypothetical protein 0.0196 0.5582 0.5582
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0196 0.5582 1
Brugia malayi FAD binding domain containing protein 0.0196 0.5582 0.5534
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0196 0.5582 0.5673
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0196 0.5582 1
Leishmania major hypothetical protein, conserved 0.0075 0.1844 0.3033
Plasmodium falciparum nitric oxide synthase, putative 0.0196 0.5582 1
Loa Loa (eye worm) flavodoxin family protein 0.0075 0.1844 0.1844
Schistosoma mansoni tyrosine kinase 0.0017 0.0055 0.0057
Echinococcus granulosus fibroblast growth factor receptor 4 0.0329 0.9697 1
Echinococcus granulosus cytochrome b5 reductase 4 0.0022 0.0216 0.0223
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0075 0.1844 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0075 0.1844 0.5
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0329 0.9697 1
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0075 0.1844 0.3033
Schistosoma mansoni cytochrome P450 reductase 0.0196 0.5582 0.5757
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0196 0.5582 0.5757
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0022 0.0216 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0075 0.1844 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0174 0.4894 0.8159
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0022 0.0216 0.0109
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0196 0.5582 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 53.3 uM In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2) ChEMBL. 14584938
IC50 (binding) = 53.3 uM In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2) ChEMBL. 14584938
IC50 (binding) = 301.5 uM In vitro inhibitory activity against Prostaglandin G/H synthase 1 (COX-1) ChEMBL. 14584938
IC50 (binding) = 301.5 uM In vitro inhibitory activity against Prostaglandin G/H synthase 1 (COX-1) ChEMBL. 14584938
Selectivity index (binding) = 5.6 Selectivity index of IC50 against COX-1 to the IC50 against COX-2 ChEMBL. 14584938
Selectivity index (binding) = 5.6 Selectivity index of IC50 against COX-1 to the IC50 against COX-2 ChEMBL. 14584938

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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