Detailed information for compound 924088

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.402 | Formula: C17H18N2O2S
  • H donors: 0 H acceptors: 2 LogP: 2.23 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)C1=NCCN1c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C17H18N2O2S/c1-13-4-3-5-14(12-13)17-18-10-11-19(17)15-6-8-16(9-7-15)22(2,20)21/h3-9,12H,10-11H2,1-2H3
  • InChiKey: HRGJAYRQSIAWFI-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
Trypanosoma brucei heat shock protein 90, putative 0.0171 0.6741 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0136 0.5017 1
Trypanosoma cruzi heat shock protein 90, putative 0.0101 0.3272 0.4855
Trypanosoma cruzi heat shock protein 85, putative 0.0171 0.6741 1
Echinococcus multilocularis heat shock protein 90 0.0171 0.6741 1
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Loa Loa (eye worm) endoplasmin 0.0171 0.6741 0.6741
Echinococcus granulosus heat shock protein 90 0.0136 0.5017 0.7443
Entamoeba histolytica heat shock protein 90, putative 0.0171 0.6741 1
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Loa Loa (eye worm) glutaminase 2 0.0237 1 1
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Giardia lamblia Grp94/Hsp90 0.0136 0.5017 0.7443
Schistosoma mansoni endoplasmin 0.0171 0.6741 0.6741
Loa Loa (eye worm) heat shock protein 90 0.0171 0.6741 0.6741
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0035 0 0.5
Plasmodium falciparum heat shock protein 90 0.0171 0.6741 1
Trypanosoma brucei heat shock protein, putative 0.0171 0.6741 1
Trypanosoma cruzi heat shock protein 85, putative 0.0136 0.5017 0.7443
Schistosoma mansoni hypothetical protein 0.0147 0.5543 0.5543
Echinococcus multilocularis heat shock protein 90 0.0136 0.5017 0.7443
Trypanosoma cruzi heat shock protein 85, putative 0.0171 0.6741 1
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Plasmodium vivax heat shock protein, putative 0.007 0.1744 0.2588
Echinococcus multilocularis heat shock protein 0.0171 0.6741 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0136 0.5017 0.7443
Trypanosoma brucei heat shock protein, putative 0.0171 0.6741 1
Plasmodium falciparum endoplasmin, putative 0.0105 0.3468 0.5145
Echinococcus granulosus geminin 0.0147 0.5543 0.8224
Brugia malayi Endoplasmin precursor 0.0171 0.6741 0.6741
Chlamydia trachomatis DNA gyrase subunit B 0.0035 0 0.5
Trichomonas vaginalis heat shock protein, putative 0.0136 0.5017 0.5017
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.007 0.1744 1
Plasmodium vivax heat shock protein 86, putative 0.0171 0.6741 1
Schistosoma mansoni heat shock protein 0.007 0.1744 0.1744
Plasmodium vivax endoplasmin, putative 0.0171 0.6741 1
Brugia malayi Hsp90 protein 0.007 0.1744 0.1744
Entamoeba histolytica heat shock protein 90, putative 0.0171 0.6741 1
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.007 0.1744 0.2588
Trypanosoma brucei heat shock protein, putative 0.0171 0.6741 1
Trichomonas vaginalis heat shock protein, putative 0.0136 0.5017 0.5017
Mycobacterium ulcerans heat shock protein 90 0.0136 0.5017 0.5017
Toxoplasma gondii Hsp90 domain-containing protein 0.007 0.1744 0.2588
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0136 0.5017 0.7443
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0136 0.5017 1
Trypanosoma brucei heat shock protein, putative 0.0171 0.6741 1
Trichomonas vaginalis heat shock protein, putative 0.0105 0.3468 0.3468
Schistosoma mansoni glutaminase 0.0237 1 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0171 0.6741 1
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Plasmodium falciparum heat shock protein 90, putative 0.007 0.1744 0.2588
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Echinococcus multilocularis endoplasmin 0.0136 0.5017 0.7443
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0136 0.5017 1
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Trypanosoma brucei heat shock protein, putative 0.0171 0.6741 1
Trypanosoma brucei heat shock protein 84, putative 0.007 0.1744 0.2588
Toxoplasma gondii heat shock protein 75, putative 0.007 0.1744 0.2588
Echinococcus multilocularis geminin 0.0147 0.5543 0.8224
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.007 0.1744 0.2588
Mycobacterium ulcerans glutaminase 0.0237 1 1
Loa Loa (eye worm) heat shock protein 75 0.007 0.1744 0.1744
Toxoplasma gondii heat shock protein HSP90 0.0171 0.6741 1
Echinococcus granulosus heat shock protein 90 0.0171 0.6741 1
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Toxoplasma gondii heat shock protein 90, putative 0.0171 0.6741 1
Trypanosoma brucei heat shock protein 90, putative 0.0171 0.6741 1
Plasmodium vivax heat shock protein 90, putative 0.007 0.1744 0.2588
Trypanosoma cruzi heat shock protein 90, putative 0.0136 0.5017 0.7443
Trypanosoma cruzi heat shock protein 90, putative 0.0171 0.6741 1
Schistosoma mansoni heat shock protein 0.0171 0.6741 0.6741
Trichomonas vaginalis glutaminase, putative 0.0237 1 1
Schistosoma mansoni hypothetical protein 0.0147 0.5543 0.5543
Loa Loa (eye worm) glutaminase 0.0237 1 1
Trypanosoma cruzi Heat shock protein 83, putative 0.0171 0.6741 1
Trichomonas vaginalis heat shock protein, putative 0.0136 0.5017 0.5017
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Trypanosoma brucei heat shock protein, putative 0.0171 0.6741 1
Trichomonas vaginalis endoplasmin, putative 0.0105 0.3468 0.3468
Trypanosoma cruzi heat shock protein, putative 0.007 0.1744 0.2588
Leishmania major heat shock protein 83-1 0.0171 0.6741 1
Trypanosoma cruzi heat shock protein 85, putative 0.0171 0.6741 1
Trypanosoma brucei heat shock protein, putative 0.0171 0.6741 1
Entamoeba histolytica 90 kDa heat shock protein, putative 0.007 0.1744 0.2588
Trichomonas vaginalis heat shock protein, putative 0.007 0.1744 0.1744
Trichomonas vaginalis heat shock protein, putative 0.0171 0.6741 0.6741
Schistosoma mansoni endoplasmin 0.0171 0.6741 0.6741
Echinococcus granulosus endoplasmin 0.0136 0.5017 0.7443
Brugia malayi heat shock protein 90 0.0171 0.6741 0.6741
Chlamydia trachomatis DNA gyrase subunit B 0.0035 0 0.5
Leishmania major heat shock protein, putative 0.007 0.1744 0.2588
Echinococcus granulosus heat shock protein 0.0171 0.6741 1
Schistosoma mansoni heat shock protein 0.0171 0.6741 0.6741
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0136 0.5017 0.7443
Trypanosoma brucei Heat shock protein 83, putative 0.0171 0.6741 1
Treponema pallidum heat shock protein 90 0.0136 0.5017 1
Plasmodium falciparum heat shock protein 90, putative 0.007 0.1744 0.2588
Trypanosoma brucei heat shock protein, putative 0.0171 0.6741 1
Leishmania major heat shock protein 83-1 0.0171 0.6741 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Inhibition of human recombinant COX2 using fluorometric substrate by fluorescent inhibitor screening assay ChEMBL. 25016374
Inhibition (binding) = 6 % Inhibition of ovine COX1 using fluorometric substrate at 100 uM by fluorescent inhibitor screening assay ChEMBL. 25016374

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.