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
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Ovis aries | Cyclooxygenase-1 | Starlite/ChEMBL | References |
| Ovis aries | Cyclooxygenase-2 | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 1 | 1 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0095 | 1 | 1 |
| Schistosoma mansoni | proteasome subunit beta 2 (T01 family) | 0.0039 | 0.1859 | 0.1859 |
| Brugia malayi | proteasome subunit beta type 1 | 0.0062 | 0.5268 | 0.5268 |
| Echinococcus multilocularis | proteasome (prosome, macropain) | 0.008 | 0.7842 | 0.7842 |
| Plasmodium vivax | proteasome subunit beta type-1, putative | 0.0062 | 0.5268 | 0.5699 |
| Plasmodium falciparum | proteasome subunit beta type-1, putative | 0.0062 | 0.5268 | 0.5699 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0095 | 1 | 1 |
| Brugia malayi | Blistered cuticle protein 3 | 0.0095 | 1 | 1 |
| Trypanosoma brucei | proteasome subunit beta type-5, putative | 0.008 | 0.7842 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 1 | 1 |
| Entamoeba histolytica | proteasome subunit beta type 5 precursor, putative | 0.008 | 0.7842 | 1 |
| Brugia malayi | Proteasome A-type and B-type family protein | 0.008 | 0.7842 | 0.7842 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 1 | 1 |
| Loa Loa (eye worm) | proteasome A-type and B-type family protein | 0.008 | 0.7842 | 0.7842 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 1 | 1 |
| Brugia malayi | Peroxidasin | 0.0095 | 1 | 1 |
| Onchocerca volvulus | 0.0095 | 1 | 1 | |
| Echinococcus granulosus | proteasome prosome macropain subunit beta | 0.0062 | 0.5268 | 0.5268 |
| Trypanosoma cruzi | proteasome beta 6 subunit, putative | 0.0062 | 0.5268 | 0.5699 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0095 | 1 | 1 |
| Schistosoma mansoni | peroxidasin | 0.0095 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0095 | 1 | 1 |
| Onchocerca volvulus | Dual oxidase homolog | 0.0095 | 1 | 1 |
| Schistosoma mansoni | proteasome subunit beta 2 (T01 family) | 0.0039 | 0.1859 | 0.1859 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0095 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 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 |
| Giardia lamblia | Proteasome subunit beta type 1 | 0.0062 | 0.5268 | 0.5699 |
| Mycobacterium leprae | proteasome (beta subunit) PrcB | 0.008 | 0.7842 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 1 | 1 |
| Onchocerca volvulus | 0.0095 | 1 | 1 | |
| Brugia malayi | Animal haem peroxidase family protein | 0.0095 | 1 | 1 |
| Echinococcus multilocularis | peroxidasin | 0.0095 | 1 | 1 |
| Toxoplasma gondii | proteasome subunit beta type 1, putative | 0.0062 | 0.5268 | 0.5699 |
| Echinococcus granulosus | proteasome prosome macropain | 0.008 | 0.7842 | 0.7842 |
| Onchocerca volvulus | Peroxidase homolog | 0.0095 | 1 | 1 |
| Brugia malayi | proteasome subunit beta type 2 | 0.0039 | 0.1859 | 0.1859 |
| Leishmania major | proteasome beta 5 subunit, putative | 0.008 | 0.7842 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 1 | 1 |
| Trichomonas vaginalis | Family T1, proteasome beta subunit, threonine peptidase | 0.008 | 0.7842 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 1 | 1 |
| Trypanosoma cruzi | proteasome beta 6 subunit, putative | 0.0062 | 0.5268 | 0.5699 |
| Echinococcus multilocularis | proteasome (prosome, macropain) subunit, beta | 0.0039 | 0.1859 | 0.1859 |
| Loa Loa (eye worm) | proteasome subunit beta type 1 | 0.0062 | 0.5268 | 0.5268 |
| Giardia lamblia | Proteasome subunit beta type 5 precursor | 0.008 | 0.7842 | 1 |
| Trypanosoma cruzi | proteasome subunit beta type-5, putative | 0.008 | 0.7842 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0095 | 1 | 1 |
| Trichomonas vaginalis | Family T1, proteasome beta subunit, threonine peptidase | 0.0062 | 0.5268 | 0.5699 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 1 | 1 |
| Echinococcus granulosus | proteasome prosome macropain subunit beta | 0.0039 | 0.1859 | 0.1859 |
| Onchocerca volvulus | 0.0095 | 1 | 1 | |
| Echinococcus multilocularis | proteasome (prosome, macropain) subunit, beta | 0.0062 | 0.5268 | 0.5268 |
| Onchocerca volvulus | Peroxidase homolog | 0.0095 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0095 | 1 | 1 |
| Trypanosoma brucei | proteasome beta 6 subunit | 0.0062 | 0.5268 | 0.5699 |
| Entamoeba histolytica | proteasome subunit beta type 1, putative | 0.0062 | 0.5268 | 0.5699 |
| Mycobacterium tuberculosis | Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. | 0.008 | 0.7842 | 0.5 |
| Schistosoma mansoni | peroxidasin | 0.0095 | 1 | 1 |
| Schistosoma mansoni | proteasome subunit beta 1 (T01 family) | 0.0062 | 0.5268 | 0.5268 |
| Leishmania major | proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative | 0.0062 | 0.5268 | 0.5699 |
| Schistosoma mansoni | proteasome catalytic subunit 3 (T01 family) | 0.008 | 0.7842 | 0.7842 |
| Onchocerca volvulus | Chorion peroxidase 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 |
| Echinococcus granulosus | peroxidasin | 0.0095 | 1 | 1 |
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.0095 | 1 | 1 |
| Loa Loa (eye worm) | proteasome subunit beta type 2 | 0.0039 | 0.1859 | 0.1859 |
| Mycobacterium ulcerans | proteasome PrcB | 0.008 | 0.7842 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 1 | 1 |
| Toxoplasma gondii | proteasome subunit beta type, putative | 0.008 | 0.7842 | 1 |
| Plasmodium falciparum | proteasome subunit beta type-5 | 0.008 | 0.7842 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 1 | 1 |
| Trypanosoma cruzi | proteasome subunit beta type-5, putative | 0.008 | 0.7842 | 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.
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
- ChEMBL: CHEMBL259402
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.