Detailed information for compound 445632
Basic information
Technical information
- Name: Unnamed compound
- MW: 259.257 | Formula: C14H13NO4
-
H donors: 1
H acceptors: 2
LogP: 1.54
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)Cc1cccn1c1ccc2c(c1)OCCO2
- InChi: 1S/C14H13NO4/c16-14(17)9-10-2-1-5-15(10)11-3-4-12-13(8-11)19-7-6-18-12/h1-5,8H,6-7,9H2,(H,16,17)
- InChiKey: IBIFILNFQVGVIU-UHFFFAOYSA-N
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 1 (prostaglandin G/H synthase and cyclooxygenase) | Starlite/ChEMBL | References |
| Homo sapiens | prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) | Starlite/ChEMBL | References |
| Rattus norvegicus | Dehydrogenase/reductase SDR family member 9 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | Dehydrogenase/reductase SDR family member 9 | 319 aa | 300 aa | 38.3 % |
| Onchocerca volvulus | Krev interaction trapped protein 1 homolog | Dehydrogenase/reductase SDR family member 9 | 319 aa | 293 aa | 33.1 % |
| Onchocerca volvulus | Dehydrogenase/reductase SDR family member 9 | 319 aa | 297 aa | 33.3 % | |
| Dictyostelium discoideum | short-chain dehydrogenase/reductase family protein | Dehydrogenase/reductase SDR family member 9 | 319 aa | 275 aa | 26.6 % |
| Dictyostelium discoideum | short-chain dehydrogenase/reductase family protein | Dehydrogenase/reductase SDR family member 9 | 319 aa | 273 aa | 24.9 % |
| Onchocerca volvulus | Dehydrogenase/reductase SDR family member 9 | 319 aa | 294 aa | 34.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 1 | 1 |
| Schistosoma mansoni | peroxidasin | 0.0063 | 1 | 0.5 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0063 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 1 | 1 |
| Schistosoma mansoni | peroxidasin | 0.0063 | 1 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0063 | 1 | 1 |
| Brugia malayi | Peroxidasin | 0.0063 | 1 | 1 |
| Mycobacterium ulcerans | dehydrogenase/decarboxylase protein | 0.0054 | 0.3206 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0063 | 1 | 1 |
| Onchocerca volvulus | Peroxidase homolog | 0.0063 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0063 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0063 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0054 | 0.3206 | 0.3206 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 1 | 1 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.0063 | 1 | 1 |
| Onchocerca volvulus | 0.0063 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0063 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 1 | 1 |
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.0063 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0063 | 1 | 1 |
| Echinococcus granulosus | peroxidasin | 0.0063 | 1 | 0.5 |
| Onchocerca volvulus | Peroxidase homolog | 0.0063 | 1 | 1 |
| Onchocerca volvulus | 0.0063 | 1 | 1 | |
| Onchocerca volvulus | Peroxidasin homolog | 0.0063 | 1 | 1 |
| Onchocerca volvulus | 0.0063 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 1 | 1 |
| Echinococcus multilocularis | peroxidasin | 0.0063 | 1 | 0.5 |
| Onchocerca volvulus | Dual oxidase homolog | 0.0063 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0063 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0063 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0063 | 1 | 1 |
| Brugia malayi | Blistered cuticle protein 3 | 0.0063 | 1 | 1 |
| Mycobacterium ulcerans | short chain dehydrogenase | 0.0054 | 0.3206 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 1 | 1 |
| Toxoplasma gondii | oxidoreductase, short chain dehydrogenase/reductase family protein | 0.0054 | 0.3206 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 27.9 % | Antiinflammatory activity against carrageenan-induced paw oedema in Sprague-Dawley rat assessed as swelling thickness at 70 mg/kg, po after 3 hrs | ChEMBL. | 17517512 |
| Activity (functional) | = 38.1 % | Antiinflammatory activity against carrageenan-induced paw oedema in Sprague-Dawley rat assessed as swelling thickness at 70 mg/kg, po after 4 hrs | ChEMBL. | 17517512 |
| IC50 (binding) | = 1.9 uM | Inhibition of COX1 in human whole blood after 15 mins | ChEMBL. | 17517512 |
| IC50 (binding) | = 1.9 uM | Inhibition of COX1 in human whole blood after 15 mins | ChEMBL. | 17517512 |
| IC50 (binding) | = 2.2 uM | Inhibition of COX2 in human whole blood after 15 mins | ChEMBL. | 17517512 |
| IC50 (binding) | = 2.2 uM | Inhibition of COX2 in human whole blood after 15 mins | ChEMBL. | 17517512 |
| IC50 (binding) | = 5.8 uM | Inhibition of rat liver 3alphaHSD assessed as 5beta-dihydrocortisone reduction | ChEMBL. | 17517512 |
| IC50 (binding) | = 5.8 uM | Inhibition of rat liver 3alphaHSD assessed as 5beta-dihydrocortisone reduction | ChEMBL. | 17517512 |
| Inhibition (functional) | = 34.9 % | Antiinflammatory activity in Sprague-Dawley rat assessed as inhibition of carrageenan-induced paw oedema at 70 mg/kg, po after 4 hrs relative to control | ChEMBL. | 17517512 |
| Inhibition (functional) | = 49.4 % | Antiinflammatory activity in Sprague-Dawley rat assessed as inhibition of carrageenan-induced paw oedema at 70 mg/kg, po after 3 hrs relative to control | ChEMBL. | 17517512 |
| Inhibition (binding) | = 75.4 % | Inhibition of rat liver 3alphaHSD assessed as 5beta-dihydrocortisone reduction at 1 mM | ChEMBL. | 17517512 |
| Inhibition (binding) | = 75.4 % | Inhibition of rat liver 3alphaHSD assessed as 5beta-dihydrocortisone reduction at 1 mM | ChEMBL. | 17517512 |
| Ratio IC50 (binding) | = 0.9 | Selectivity for human COX2 over human COX1 | ChEMBL. | 17517512 |
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: CHEMBL396182
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.