Detailed information for compound 149120

Basic information

Technical information
  • TDR Targets ID: 149120
  • Name: 2-(4-fluorophenyl)-4,4-dimethyl-3-(4-methylsu lfonylphenyl)cyclobut-2-en-1-one
  • MW: 344.4 | Formula: C19H17FO3S
  • H donors: 0 H acceptors: 3 LogP: 3.32 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C1=C(C(C1=O)(C)C)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C19H17FO3S/c1-19(2)17(13-6-10-15(11-7-13)24(3,22)23)16(18(19)21)12-4-8-14(20)9-5-12/h4-11H,1-3H3
  • InChiKey: BIKVSCVPZGXPRO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(4-fluorophenyl)-4,4-dimethyl-3-(4-methylsulfonylphenyl)-1-cyclobut-2-enone
  • 2-(4-fluorophenyl)-3-(4-mesylphenyl)-4,4-dimethyl-cyclobut-2-en-1-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase) Starlite/ChEMBL No references
Homo sapiens prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) Starlite/ChEMBL No 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
Brugia malayi Animal haem peroxidase family protein 0.0063 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0619 1 0.5
Brugia malayi hypothetical protein 0.0063 0 0.5
Onchocerca volvulus Peroxidase homolog 0.0063 0 0.5
Schistosoma mansoni sphingosine kinase A B 0.0619 1 1
Onchocerca volvulus Peroxidase homolog 0.0063 0 0.5
Onchocerca volvulus 0.0063 0 0.5
Onchocerca volvulus Dual oxidase homolog 0.0063 0 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0063 0 0.5
Onchocerca volvulus 0.0063 0 0.5
Echinococcus multilocularis sphingosine kinase 1 0.0619 1 1
Brugia malayi Peroxidasin 0.0063 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0619 1 0.5
Schistosoma mansoni sphingoid long chain base kinase 0.0619 1 1
Onchocerca volvulus Peroxidasin homolog 0.0063 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0619 1 1
Brugia malayi Animal haem peroxidase family protein 0.0063 0 0.5
Onchocerca volvulus Peroxidasin homolog 0.0063 0 0.5
Brugia malayi Animal haem peroxidase family protein 0.0063 0 0.5
Onchocerca volvulus 0.0063 0 0.5
Brugia malayi Blistered cuticle protein 3 0.0063 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0619 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0063 0 0.5
Brugia malayi Animal haem peroxidase family protein 0.0063 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.005 uM Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2 ChEMBL. No reference
IC50 (binding) = 0.005 uM Inhibition of PGE-2 production by arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 2 ChEMBL. No reference
IC50 (binding) = 0.37 uM Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 1 ChEMBL. No reference
IC50 (binding) = 0.37 uM Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 1 ChEMBL. No reference
Selectivity ratio (binding) = 74 Selectivity ratio against COX-1 and COX-2 binding ChEMBL. No reference
Selectivity ratio (binding) = 74 Selectivity ratio against COX-1 and COX-2 binding ChEMBL. No reference

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

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.