Detailed information for compound 514580

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.241 | Formula: C16H13BrO4S
  • H donors: 1 H acceptors: 4 LogP: 3.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)/C(=C\c1ccc(cc1)S(=O)(=O)C)/C(=O)O
  • InChi: 1S/C16H13BrO4S/c1-22(20,21)14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)/b15-10+
  • InChiKey: JTFOMMOBIVAERG-XNTDXEJSSA-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
Echinococcus granulosus proteasome prosome macropain 0.008 0.7842 0.7842
Loa Loa (eye worm) animal heme peroxidase 0.0095 1 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0062 0.5268 0.5699
Echinococcus granulosus peroxidasin 0.0095 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0095 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 1 1
Onchocerca volvulus Dual oxidase homolog 0.0095 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.008 0.7842 1
Loa Loa (eye worm) hypothetical protein 0.0095 1 1
Onchocerca volvulus 0.0095 1 1
Trypanosoma brucei proteasome beta 6 subunit 0.0062 0.5268 0.5699
Loa Loa (eye worm) hypothetical protein 0.0095 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0062 0.5268 0.5699
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0062 0.5268 0.5699
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.008 0.7842 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0062 0.5268 0.5699
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.008 0.7842 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.008 0.7842 0.7842
Toxoplasma gondii proteasome subunit beta type, putative 0.008 0.7842 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0095 1 1
Brugia malayi Animal haem peroxidase family protein 0.0095 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 1 1
Brugia malayi Proteasome A-type and B-type family protein 0.008 0.7842 0.7842
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0039 0.1859 0.1859
Mycobacterium leprae proteasome (beta subunit) PrcB 0.008 0.7842 0.5
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0062 0.5268 0.5699
Loa Loa (eye worm) hypothetical protein 0.0095 1 1
Brugia malayi Animal haem peroxidase family protein 0.0095 1 1
Brugia malayi Animal haem peroxidase family protein 0.0095 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.008 0.7842 1
Loa Loa (eye worm) hypothetical protein 0.0095 1 1
Onchocerca volvulus Peroxidasin homolog 0.0095 1 1
Onchocerca volvulus 0.0095 1 1
Giardia lamblia Proteasome subunit beta type 1 0.0062 0.5268 0.5699
Brugia malayi Animal haem peroxidase family protein 0.0095 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.008 0.7842 1
Loa Loa (eye worm) animal heme peroxidase 0.0095 1 1
Plasmodium vivax proteasome subunit beta type-1, putative 0.0062 0.5268 0.5699
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0062 0.5268 0.5268
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0039 0.1859 0.1859
Onchocerca volvulus Peroxidase homolog 0.0095 1 1
Brugia malayi proteasome subunit beta type 1 0.0062 0.5268 0.5268
Echinococcus multilocularis proteasome (prosome, macropain) 0.008 0.7842 0.7842
Loa Loa (eye worm) proteasome subunit beta type 2 0.0039 0.1859 0.1859
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0062 0.5268 0.5268
Onchocerca volvulus 0.0095 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 1 1
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0062 0.5268 0.5699
Brugia malayi Peroxidasin 0.0095 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0095 1 1
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0062 0.5268 0.5268
Mycobacterium ulcerans proteasome PrcB 0.008 0.7842 0.5
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0062 0.5268 0.5699
Loa Loa (eye worm) hypothetical protein 0.0095 1 1
Schistosoma mansoni peroxidasin 0.0095 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.008 0.7842 1
Onchocerca volvulus Peroxidase homolog 0.0095 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 1 1
Plasmodium falciparum proteasome subunit beta type-5 0.008 0.7842 1
Brugia malayi proteasome subunit beta type 2 0.0039 0.1859 0.1859
Loa Loa (eye worm) proteasome subunit beta type 1 0.0062 0.5268 0.5268
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.008 0.7842 0.5
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.008 0.7842 0.7842
Echinococcus multilocularis peroxidasin 0.0095 1 1
Onchocerca volvulus Peroxidasin homolog 0.0095 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 1 1
Brugia malayi Animal haem peroxidase family protein 0.0095 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0095 1 1
Schistosoma mansoni peroxidasin 0.0095 1 1
Leishmania major proteasome beta 5 subunit, putative 0.008 0.7842 1
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0039 0.1859 0.1859
Loa Loa (eye worm) hypothetical protein 0.0095 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 1 1
Brugia malayi Blistered cuticle protein 3 0.0095 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.008 0.7842 1
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0039 0.1859 0.1859
Loa Loa (eye worm) hypothetical protein 0.0095 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.88 uM Inhibition of ovine COX1 by enzyme immunoassay ChEMBL. 18096394
IC50 (binding) = 0.88 uM Inhibition of ovine COX1 by enzyme immunoassay ChEMBL. 18096394
IC50 (binding) = 3.6 uM Inhibition of ovine COX2 by enzyme immunoassay ChEMBL. 18096394
IC50 (binding) = 3.6 uM Inhibition of ovine COX2 by enzyme immunoassay ChEMBL. 18096394
Ratio IC50 (binding) = 0.24 Selectivity index, ratio of IC50 for ovine COX1 to IC50 for ovine COX2 ChEMBL. 18096394

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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