Detailed information for compound 177902

Basic information

Technical information
  • TDR Targets ID: 177902
  • Name: 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-pyr idin-3-yloxyfuran-2-one
  • MW: 359.396 | Formula: C18H17NO5S
  • H donors: 0 H acceptors: 4 LogP: 1.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OC(C(=C1Oc1cccnc1)c1ccc(cc1)S(=O)(=O)C)(C)C
  • InChi: 1S/C18H17NO5S/c1-18(2)15(12-6-8-14(9-7-12)25(3,21)22)16(17(20)24-18)23-13-5-4-10-19-11-13/h4-11H,1-3H3
  • InChiKey: OZPCEAIPYAKBRM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3-pyridyloxy)furan-2-one
  • 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3-pyridyloxy)-2-furanone
  • 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-pyridin-3-yloxy-furan-2-one
  • 4-(4-mesylphenyl)-5,5-dimethyl-3-(3-pyridyloxy)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

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
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0811 0.2536 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.2055 0.9578 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0363 0 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0811 0.2536 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.1318 0.5408 1
Trypanosoma brucei acetyl-CoA carboxylase 0.213 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0363 0 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0811 0.2536 0.1741
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0811 0.2536 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.213 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1541 0.6669 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.213 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0811 0.2536 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.213 1 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0811 0.2536 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.0811 0.2536 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0811 0.2536 0.5
Chlamydia trachomatis biotin carboxylase 0.0737 0.2114 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.2055 0.9578 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0811 0.2536 0.1741
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.213 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1541 0.6669 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.213 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0811 0.2536 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.26 uM Inhibition of PGE-2 production in CHO cells expressing human COX-2. ChEMBL. 10576685
IC50 (binding) = 0.26 uM Inhibition of PGE-2 production in CHO cells expressing human COX-2. ChEMBL. 10576685
IC50 (binding) = 0.52 uM Inhibitory potency of the compound against PGE-2 production in the human whole blood (HWB COX-2) assay ChEMBL. 10576685
IC50 (binding) = 0.52 uM Inhibitory potency of the compound against PGE-2 production in the human whole blood (HWB COX-2) assay ChEMBL. 10576685
IC50 (binding) > 30 uM Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes. ChEMBL. 10576685
IC50 (binding) > 30 uM Inhibition of COX-1 in U-937 (human lymphoma) cell microsomes. ChEMBL. 10576685

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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