Detailed information for compound 522314

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.393 | Formula: C16H18F3N3O2S
  • H donors: 1 H acceptors: 4 LogP: 3.67 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CNc1nc(nc(c1)C(F)(F)F)c1ccc(cc1)S(=O)(=O)C)C
  • InChi: 1S/C16H18F3N3O2S/c1-10(2)9-20-14-8-13(16(17,18)19)21-15(22-14)11-4-6-12(7-5-11)25(3,23)24/h4-8,10H,9H2,1-3H3,(H,20,21,22)
  • InChiKey: BNTGOEPCMBIMOT-UHFFFAOYSA-N  

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) 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
Schistosoma mansoni tyrosine kinase 0.0141 0.3294 1
Echinococcus granulosus activated cdc42 kinase 1 0.0363 1 1
Onchocerca volvulus Dual oxidase homolog 0.0032 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0361 0.9944 0.9944
Echinococcus multilocularis transfer RNA-Thr 0.0363 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0032 0 0.5
Onchocerca volvulus Peroxidasin homolog 0.0032 0 0.5
Onchocerca volvulus Peroxidase homolog 0.0032 0 0.5
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0141 0.3294 0.3294
Onchocerca volvulus 0.0032 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0141 0.3294 0.3294
Loa Loa (eye worm) hypothetical protein 0.0139 0.3238 0.3238
Onchocerca volvulus 0.0032 0 0.5
Onchocerca volvulus 0.0032 0 0.5
Onchocerca volvulus Peroxidase homolog 0.0032 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0363 1 1
Echinococcus multilocularis protein KINase family member (kin 25) 0.0141 0.3294 0.3294
Echinococcus granulosus activated cdc42 kinase 1 0.0363 1 1
Onchocerca volvulus Peroxidasin homolog 0.0032 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.3238 0.3238
Echinococcus multilocularis activated cdc42 kinase 1 0.0363 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.89751 Inhibition of COX2 in Homo sapiens (human) whole blood ChEMBL. No reference
IC50 (binding) = 789.8 nM Inhibition of human COX2 in human whole blood ChEMBL. 18158247
IC50 (binding) = 789.8 nM Inhibition of human COX2 in human whole blood ChEMBL. 18158247
IC50 (binding) = 789.8 nM Inhibition of COX2 in Homo sapiens (human) whole blood ChEMBL. No reference
IC50 (binding) = 7760 nM Inhibition of human COX2 ChEMBL. 18158247
IC50 (binding) = 7760 nM Inhibition of human COX2 ChEMBL. 18158247
Ratio IC50 (binding) = 0.1 Ratio of IC50 for COX2 in human whole blood to IC50 for human purified COX2 ChEMBL. 18158247
Ratio IC50 (binding) = 0.1 Ratio of IC50 for COX2 in human whole blood to IC50 for human purified COX2 ChEMBL. 18158247
Ratio IC50 (binding) > 13 Ratio of IC50 for human COX1 to IC50 for human COX2 ChEMBL. 18158247
Ratio IC50 (binding) > 127 Ratio of IC50 for human COX1 to IC50 for human COX2 in human whole blood ChEMBL. 18158247

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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