Detailed information for compound 260475
Basic information
Technical information
- Name: Unnamed compound
- MW: 426.478 | Formula: C23H31NaO6
-
H donors: 3
H acceptors: 6
LogP: 3.96
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)CC(/C=C/[C@H]1CCC[C@@](C1)(O)CC(=O)[O-])(CCCCc1ccccc1)O.[Na+]
- InChi: 1S/C23H32O6.Na/c24-20(25)16-22(28,12-5-4-9-18-7-2-1-3-8-18)14-11-19-10-6-13-23(29,15-19)17-21(26)27;/h1-3,7-8,11,14,19,28-29H,4-6,9-10,12-13,15-17H2,(H,24,25)(H,26,27);/q;+1/p-1/b14-11+;/t19-,22?,23+;/m1./s1
- InChiKey: WVEJVRFQDCSSOD-GMMWQRPFSA-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 |
|---|---|---|---|
| Homo sapiens | leukotriene B4 receptor | 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 | dihydrofolate reductase | 0.0234 | 0.9936 | 0.5 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0017 | 0.0001 | 0.0001 |
| Schistosoma mansoni | hypothetical protein | 0.0037 | 0.091 | 0.0916 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0116 | 0.4556 | 0.4585 |
| Mycobacterium tuberculosis | Hypothetical protein | 0.0055 | 0.1757 | 0.1767 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0235 | 1 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0054 | 0.1694 | 0.1705 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0116 | 0.4556 | 0.4585 |
| Brugia malayi | hypothetical protein | 0.0055 | 0.1757 | 0.1768 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.0234 | 0.9936 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 0.1694 | 0.1705 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase, putative | 0.0055 | 0.1757 | 0.1755 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.0235 | 1 | 1 |
| Echinococcus multilocularis | thymidylate synthase | 0.0116 | 0.4556 | 0.4585 |
| Brugia malayi | isocitrate dehydrogenase | 0.0017 | 0.0001 | 0.0001 |
| Onchocerca volvulus | 0.0116 | 0.4556 | 0.5 | |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0055 | 0.1757 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0037 | 0.091 | 0.0916 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0017 | 0.0001 | 0.0001 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0129 | 0.5149 | 0.5182 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.0234 | 0.9936 | 1 |
| Brugia malayi | thymidylate synthase | 0.0116 | 0.4556 | 0.4585 |
| Schistosoma mansoni | NADP-specific isocitrate dehydrogenase | 0.0017 | 0.0001 | 0.0001 |
| Brugia malayi | dihydrofolate reductase family protein | 0.0234 | 0.9936 | 1 |
| Loa Loa (eye worm) | isocitrate dehydrogenase | 0.0017 | 0.0001 | 0.0001 |
| Schistosoma mansoni | dihydrofolate reductase | 0.0234 | 0.9936 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0037 | 0.091 | 0.0916 |
| Echinococcus multilocularis | isocitrate dehydrogenase | 0.0017 | 0.0001 | 0.0001 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0054 | 0.1694 | 0.1705 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.0234 | 0.9936 | 1 |
| Brugia malayi | Dihydrofolate reductase | 0.0234 | 0.9936 | 1 |
| Brugia malayi | MH2 domain containing protein | 0.0129 | 0.5149 | 0.5182 |
| Echinococcus granulosus | NADP dependent isocitrate dehydrogenase | 0.0017 | 0.0001 | 0.0001 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0116 | 0.4556 | 0.4585 |
| Brugia malayi | Isocitrate dehydrogenase | 0.0017 | 0.0001 | 0.0001 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0017 | 0.0001 | 0.0001 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.0234 | 0.9936 | 1 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0235 | 1 | 1 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.0234 | 0.9936 | 1 |
| Echinococcus granulosus | dihydrofolate reductase | 0.0234 | 0.9936 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0235 | 1 | 1 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0129 | 0.5149 | 0.5182 |
| Echinococcus granulosus | thymidylate synthase | 0.0116 | 0.4556 | 0.4585 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0235 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0054 | 0.1694 | 0.1705 |
| Echinococcus multilocularis | isocitrate dehydrogenase 2 (NADP+) | 0.0017 | 0.0001 | 0.0001 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | > 10 uM | Inhibition of binding of [3H]-LTB4 (1 nM) to intact human polymorphonuclear leukocytes (PMNs) | ChEMBL. | 10639274 |
| IC50 (binding) | > 10 uM | Inhibition of binding of [3H]-LTB4 (1 nM) to intact human polymorphonuclear leukocytes (PMNs) | ChEMBL. | 10639274 |
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
No external resources registered for this compound
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.