Detailed information for compound 1014860

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.442 | Formula: C22H18O3S
  • H donors: 0 H acceptors: 3 LogP: 4.56 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(/C(=C/c1ccccc1)/c1ccccc1)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C22H18O3S/c1-26(24,25)20-14-12-19(13-15-20)22(23)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-16H,1H3/b21-16+
  • InChiKey: QAAXGHXQLIVPJE-LTGZKZEYSA-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
Ovis aries Cyclooxygenase-2 Starlite/ChEMBL References
Ovis aries Cyclooxygenase-1 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
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0045 0.2033 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0062 0.3968 0.5227
Schistosoma mansoni peroxidasin 0.0095 0.7593 1
Onchocerca volvulus 0.0095 0.7593 0.5
Chlamydia trachomatis glutamine binding protein 0.0045 0.2033 0.5
Onchocerca volvulus Peroxidase homolog 0.0095 0.7593 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0045 0.2033 0.5
Onchocerca volvulus 0.0095 0.7593 0.5
Echinococcus multilocularis peroxidasin 0.0095 0.7593 1
Echinococcus granulosus peroxidasin 0.0095 0.7593 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 1 1
Echinococcus multilocularis nmda type glutamate receptor 0.0062 0.3968 0.5227
Onchocerca volvulus Peroxidasin homolog 0.0095 0.7593 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0045 0.2033 0.5
Onchocerca volvulus Peroxidase homolog 0.0095 0.7593 0.5
Schistosoma mansoni peroxidasin 0.0095 0.7593 1
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0045 0.2033 0.5
Onchocerca volvulus Peroxidasin homolog 0.0095 0.7593 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0117 1 1
Onchocerca volvulus Dual oxidase homolog 0.0095 0.7593 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0062 0.3968 0.5227
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0045 0.2033 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0095 0.7593 0.5
Onchocerca volvulus 0.0095 0.7593 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.11 uM Inhibition of ovine COX2 by chemiluminescence assay ChEMBL. 20691338
IC50 (binding) = 13.27 uM Inhibition of ovine COX1 by chemiluminescence assay ChEMBL. 20691338

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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