Detailed information for compound 522719

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.557 | Formula: C18H19N3O2S3
  • H donors: 1 H acceptors: 4 LogP: 3.84 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSc1cc(NCc2cccs2)nc(n1)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C18H19N3O2S3/c1-3-24-17-11-16(19-12-14-5-4-10-25-14)20-18(21-17)13-6-8-15(9-7-13)26(2,22)23/h4-11H,3,12H2,1-2H3,(H,19,20,21)
  • InChiKey: TULMYMURBSZCRC-UHFFFAOYSA-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) 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
Trichomonas vaginalis AGC family protein kinase 0.0436 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0205 0.3065 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0205 0.3065 0.3065
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0205 0.3065 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0205 0.3065 0.3065
Brugia malayi serine/threonine-protein kinase plk-2 0.0205 0.3065 0.5
Entamoeba histolytica serine/threonine protein kinase, putative 0.0205 0.3065 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0205 0.3065 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0205 0.3065 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0205 0.3065 0.3065
Giardia lamblia Kinase, NEK 0.0436 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0205 0.3065 0.3065
Trichomonas vaginalis CAMK family protein kinase 0.0205 0.3065 0.3065
Schistosoma mansoni serine/threonine protein kinase 0.0205 0.3065 1
Trichomonas vaginalis CAMK family protein kinase 0.0205 0.3065 0.3065
Trichomonas vaginalis STE family protein kinase 0.0436 1 1
Trypanosoma brucei polo-like protein kinase 0.0205 0.3065 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0205 0.3065 0.5
Toxoplasma gondii NIMA-related protein kinase NIMA1 0.0436 1 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0205 0.3065 0.5
Plasmodium falciparum NIMA related kinase 1 0.0436 1 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0205 0.3065 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0205 0.3065 0.3065
Giardia lamblia Kinase, NEK 0.0436 1 1
Plasmodium vivax NIMA-related protein kinase (Pfnek-1), putative 0.0436 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.07918 Inhibition of COX2 in Homo sapiens (human) whole blood ChEMBL. No reference
IC50 (binding) = 1.2 nM Inhibition of human COX2 in human whole blood ChEMBL. 18158247
IC50 (binding) = 1.2 nM Inhibition of human COX2 in human whole blood ChEMBL. 18158247
IC50 (binding) = 1.2 nM Inhibition of COX2 in Homo sapiens (human) whole blood ChEMBL. No reference
Ratio IC50 (binding) = 0.2 Ratio of IC50 for COX2 in human whole blood to IC50 for human purified COX2 ChEMBL. 18158247
Ratio IC50 (binding) = 0.2 Ratio of IC50 for COX2 in human whole blood to IC50 for human purified COX2 ChEMBL. 18158247
Ratio IC50 (binding) > 8403 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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