Detailed information for compound 2131688

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.111 | Formula: C23H22FN3O8S
  • H donors: 2 H acceptors: 7 LogP: 2.83 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1cc(n(c1C)c1ccc(cc1)F)c1ccc(cc1)S(=O)(=O)C)N[C@H](C(=O)O)CO[N+](=O)[O-]
  • InChi: InChI=1S/C23H22FN3O8S/c1-14-16(12-22(28)25-20(23(29)30)13-35-27(31)32)11-21(26(14)18-7-5-17(24)6-8-18)15-3-9-19(10-4-15)36(2,33)34/h3-11,20H,12-13H2,1-2H3,(H,25,28)(H,29,30)/t20-/m0/s1
  • InChiKey: VCKVZEJMHYLIEV-FQEVSTJZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) No references
Mus musculus prostaglandin-endoperoxide synthase 2 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
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0165 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0111 0.5539 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0048 0.0335 0.5
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0048 0.0335 0.5
Loa Loa (eye worm) acetyltransferase 0.0165 1 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0048 0.0335 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0048 0.0335 0.5
Onchocerca volvulus Peroxidasin homolog 0.0111 0.5539 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.0044 0 0.5
Onchocerca volvulus Peroxidase homolog 0.0111 0.5539 0.5
Onchocerca volvulus 0.0111 0.5539 0.5
Onchocerca volvulus 0.0111 0.5539 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.016 0.9616 1
Echinococcus granulosus peroxidasin 0.0111 0.5539 0.5607
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0165 1 1
Onchocerca volvulus Dual oxidase homolog 0.0111 0.5539 0.5
Giardia lamblia Histone acetyltransferase GCN5 0.0044 0 0.5
Entamoeba histolytica acetyltransferase, GNAT family 0.0044 0 0.5
Onchocerca volvulus Peroxidase homolog 0.0111 0.5539 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0048 0.0335 0.5
Onchocerca volvulus 0.0111 0.5539 0.5
Onchocerca volvulus Peroxidasin homolog 0.0111 0.5539 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 310 nM In Vitro Inhibition Assay BINDINGDB. No reference
IC50 (binding) = 0.31 uM Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay PATENT. No reference
Inhibition (binding) < 20 % Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production at 10 uM preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay relative to control PATENT. 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.

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