Detailed information for compound 179011

Basic information

Technical information
  • TDR Targets ID: 179011
  • Name: 3-(2,4-difluorophenoxy)-5,5-dimethyl-4-(4-met hylsulfonylphenyl)furan-2-one
  • MW: 394.389 | Formula: C19H16F2O5S
  • H donors: 0 H acceptors: 3 LogP: 3.16 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)OC1=C(c2ccc(cc2)S(=O)(=O)C)C(OC1=O)(C)C
  • InChi: 1S/C19H16F2O5S/c1-19(2)16(11-4-7-13(8-5-11)27(3,23)24)17(18(22)26-19)25-15-9-6-12(20)10-14(15)21/h4-10H,1-3H3
  • InChiKey: VGLWOZUXEPKTLV-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(2,4-difluorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-furanone
  • 3-(2,4-difluorophenoxy)-4-(4-mesylphenyl)-5,5-dimethyl-furan-2-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
Homo sapiens prostaglandin-endoperoxide synthase 1 (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
Loa Loa (eye worm) hypothetical protein 0.005 0.0149 0.0159
Loa Loa (eye worm) blistered cuticle protein 3 0.0063 0.0299 0.0383
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0163 0.1414 0.1926
Plasmodium vivax telomerase reverse transcriptase, putative 0.0253 0.243 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.107 0.154
Brugia malayi hypothetical protein 0.0063 0.0299 0.0418
Brugia malayi Animal haem peroxidase family protein 0.0063 0.0299 0.0418
Loa Loa (eye worm) hypothetical protein 0.0063 0.0299 0.0383
Trypanosoma brucei telomerase reverse transcriptase 0.0253 0.243 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0253 0.243 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.107 0.154
Loa Loa (eye worm) hypothetical protein 0.0063 0.0299 0.0383
Loa Loa (eye worm) hypothetical protein 0.0063 0.0299 0.0383
Loa Loa (eye worm) hypothetical protein 0.0063 0.0299 0.0383
Echinococcus granulosus voltage dependent calcium channel subunit 0.0358 0.3606 0.5265
Brugia malayi Animal haem peroxidase family protein 0.0063 0.0299 0.0418
Loa Loa (eye worm) hypothetical protein 0.0063 0.0299 0.0383
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0156 0.1339 0.1866
Schistosoma mansoni hypothetical protein 0.0634 0.6714 1
Echinococcus granulosus small conductance calcium activated potassium 0.0634 0.6714 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0299 0.0383
Loa Loa (eye worm) hypothetical protein 0.0634 0.6714 1
Brugia malayi Animal haem peroxidase family protein 0.0063 0.0299 0.0418
Brugia malayi Telomerase reverse transcriptase 0.0673 0.7155 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.2517 0.3708
Brugia malayi Peroxidasin 0.0063 0.0299 0.0418
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0299 0.0383
Schistosoma mansoni amine GPCR 0.0343 0.344 0.5046
Echinococcus granulosus peroxidasin 0.0063 0.0299 0.0228
Giardia lamblia Telomerase catalytic subunit 0.0253 0.243 0.5
Brugia malayi Animal haem peroxidase family protein 0.0063 0.0299 0.0418
Brugia malayi Cache domain containing protein 0.0072 0.0395 0.0551
Loa Loa (eye worm) hypothetical protein 0.0063 0.0299 0.0383
Schistosoma mansoni calcium-activated potassium channel 0.0551 0.5784 0.8592
Schistosoma mansoni biogenic amine (5HT) receptor 0.0132 0.107 0.1459
Loa Loa (eye worm) hypothetical protein 0.0291 0.2852 0.421
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0079 0.0469 0.055
Loa Loa (eye worm) hypothetical protein 0.0063 0.0299 0.0383
Brugia malayi Blistered cuticle protein 3 0.0063 0.0299 0.0418
Loa Loa (eye worm) hypothetical protein 0.0063 0.0299 0.0383
Loa Loa (eye worm) hypothetical protein 0.0063 0.0299 0.0383
Loa Loa (eye worm) hypothetical protein 0.0063 0.0299 0.0383
Schistosoma mansoni serine-rich repeat protein 0.0084 0.0529 0.0641
Schistosoma mansoni peroxidasin 0.0063 0.0299 0.0292
Schistosoma mansoni peroxidasin 0.0063 0.0299 0.0292
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0358 0.3606 0.5265
Plasmodium falciparum telomerase reverse transcriptase 0.0253 0.243 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0299 0.0383
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0253 0.243 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0299 0.0383
Echinococcus multilocularis serotonin receptor 0.0132 0.107 0.1403
Brugia malayi Metabotropic glutamate receptor precursor. 0.0041 0.0043 0.006
Loa Loa (eye worm) hypothetical protein 0.0063 0.0299 0.0383
Schistosoma mansoni calcium-activated potassium channel 0.0634 0.6714 1
Leishmania major telomerase reverse transcriptase, putative 0.0253 0.243 0.5
Schistosoma mansoni hypothetical protein 0.0084 0.0529 0.0641
Loa Loa (eye worm) hypothetical protein 0.0063 0.0299 0.0383
Loa Loa (eye worm) hypothetical protein 0.0054 0.0198 0.0232
Toxoplasma gondii RNA-directed DNA polymerase 0.0253 0.243 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0299 0.0383
Echinococcus granulosus voltage dependent calcium channel subunit 0.0163 0.1414 0.1926
Echinococcus multilocularis small conductance calcium activated potassium 0.0634 0.6714 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0395 0.0527
Echinococcus multilocularis peroxidasin 0.0063 0.0299 0.0228
Echinococcus multilocularis serotonin receptor 0.0132 0.107 0.1403
Echinococcus granulosus biogenic amine 5HT receptor 0.0132 0.107 0.1403
Loa Loa (eye worm) hypothetical protein 0.0063 0.0299 0.0383
Brugia malayi Animal haem peroxidase family protein 0.0063 0.0299 0.0418

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.02 uM In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells ChEMBL. 10576684
IC50 (binding) = 0.02 uM In vitro inhibitory potency against human COX-2 in stably transfected chinese hamster ovary (CHO) cells ChEMBL. 10576684
IC50 (binding) = 0.04 uM In vitro inhibitory potency against human COX-2 (HWB COX-2) by whole blood assay ChEMBL. 10576684
IC50 (binding) = 0.04 uM In vitro inhibitory potency against human COX-2 (HWB COX-2) by whole blood assay ChEMBL. 10576684
IC50 (binding) < 0.3 uM In vitro inhibitory potency against U-937 microsomal COX-1 ChEMBL. 10576684
IC50 (binding) < 0.3 uM In vitro inhibitory potency against U-937 microsomal COX-1 ChEMBL. 10576684
IC50 (binding) < 1.2 uM In vitro inhibitory potency against human COX-1 (HWB COX-2) by whole blood assay ChEMBL. 10576684
IC50 (binding) < 1.2 uM In vitro inhibitory potency against human COX-1 (HWB COX-2) by whole blood assay ChEMBL. 10576684

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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