Detailed information for compound 40751
Basic information
Technical information
- Name: Unnamed compound
- MW: 425.037 | Formula: C15H9BrCl2NNaO3
-
H donors: 1
H acceptors: 3
LogP: 5.19
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: [O-]C(=O)Cc1cc(Cl)cc(c1N)C(=O)c1ccc(cc1Cl)Br.[Na+]
- InChi: 1S/C15H10BrCl2NO3.Na/c16-8-1-2-10(12(18)5-8)15(22)11-6-9(17)3-7(14(11)19)4-13(20)21;/h1-3,5-6H,4,19H2,(H,20,21);/q;+1/p-1
- InChiKey: JOAUIYGOIKPNGA-UHFFFAOYSA-M
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Bos taurus | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | animal heme peroxidase | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0095 | 0.5 | 0.5 | |
| Brugia malayi | Animal haem peroxidase family protein | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.5 | 0.5 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0095 | 0.5 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0095 | 0.5 | 0.5 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0095 | 0.5 | 0.5 | |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0095 | 0.5 | 0.5 |
| Onchocerca volvulus | Dual oxidase homolog | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.5 | 0.5 |
| Schistosoma mansoni | peroxidasin | 0.0095 | 0.5 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0095 | 0.5 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0095 | 0.5 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.5 | 0.5 |
| Brugia malayi | Peroxidasin | 0.0095 | 0.5 | 0.5 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.0095 | 0.5 | 0.5 |
| Schistosoma mansoni | peroxidasin | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.5 | 0.5 |
| Brugia malayi | Blistered cuticle protein 3 | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.5 | 0.5 |
| Echinococcus granulosus | peroxidasin | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.5 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0095 | 0.5 | 0.5 |
| Echinococcus multilocularis | peroxidasin | 0.0095 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0095 | 0.5 | 0.5 |
| Onchocerca volvulus | Peroxidase homolog | 0.0095 | 0.5 | 0.5 |
| Onchocerca volvulus | Peroxidase homolog | 0.0095 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Change (functional) | = -37 % | Percent change in average volume of pleural fluid at a dose of 100 mg/kg and 5-h response by Evans blue-carrageenan induced pleural effusion assay. | ChEMBL. | 6436487 |
| Change (functional) | = -36 % | Percent change in average volume of pleural fluid at a dose 4 mg/kg of indomethacin and 5-h response is evaluated by Evans blue-carrageenan induced pleural effusion assay | ChEMBL. | 6436487 |
| Change (functional) | = -25 % | Percent change in avgerage volume of pleural fluid at a dose of 4.0 mg/kg and 5-h response by Evans blue-carrageenan induced pleural effusion assay. | ChEMBL. | 6436487 |
| ED50 (functional) | = 0.19 mg kg-1 | Oral analgesic activity was determined in mice by the acetylcholine-induced abdominal constriction assay upon ip administration of acetylcholine bromide 5 hours following oral administration | ChEMBL. | 6436487 |
| ED50 (functional) | = 0.19 mg kg-1 | Oral analgesic activity was determined in mice by the acetylcholine-induced abdominal constriction assay upon ip administration of acetylcholine bromide 5 hours following oral administration | ChEMBL. | 6436487 |
| ED50 (functional) | = 0.66 mg kg-1 | Oral analgesic activity was determined in mice by the acetylcholine-induced abdominal constriction assay upon ip administration of acetylcholine bromide 20 min following oral administration | ChEMBL. | 6436487 |
| ED50 (functional) | = 0.66 mg kg-1 | Oral analgesic activity was determined in mice by the acetylcholine-induced abdominal constriction assay upon ip administration of acetylcholine bromide 20 min following oral administration | ChEMBL. | 6436487 |
| Gastric toxicity (ADMET) | = 1.2 | Acute gastric toxicity (single oral dose) in male fasted rats | ChEMBL. | 6436487 |
| IC50 (binding) | = 0.05 uM | Inhibition of prostaglandin G/H synthase obtained from bovine seminal vesicles. | ChEMBL. | 6436487 |
| IC50 (binding) | = 0.05 uM | Inhibition of prostaglandin G/H synthase obtained from bovine seminal vesicles. | ChEMBL. | 6436487 |
| Intestinal toxicity (ADMET) | = 3.3 | Evaluated for chronic intestinal toxicity (multiple oral dose) in rats | ChEMBL. | 6436487 |
| Potency (functional) | = 2.5 | Evaluated for chronic potency in adjuvant arthritis assay | ChEMBL. | 6436487 |
| Potency (functional) | = 4.9 | Evaluated for acute potency in pleural effusion assay | ChEMBL. | 6436487 |
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: CHEMBL418035
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.