Detailed information for compound 54159
Basic information
Technical information
- Name: Unnamed compound
- MW: 436.499 | Formula: C22H32N2O7
-
H donors: 5
H acceptors: 5
LogP: 0.72
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCCN(c1ccc(cc1O)/C=C(/C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@H]([C@@H]1O)OCO2)\C)CC
- InChi: 1S/C22H32N2O7/c1-4-8-24(5-2)14-7-6-13(10-15(14)25)9-12(3)22(29)23-16-17(26)19(28)21-20(18(16)27)30-11-31-21/h6-7,9-10,16-21,25-28H,4-5,8,11H2,1-3H3,(H,23,29)/b12-9+/t16-,17+,18-,19-,20+,21-/m1/s1
- InChiKey: RUXYSXYHHNYEKI-BOLAHJDWSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
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 |
|---|---|---|---|---|
| Schistosoma mansoni | nuclear receptor nhr-48 | 0.0443 | 0.4655 | 0.4655 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0939 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0496 | 0.5227 | 0.5227 |
| Loa Loa (eye worm) | hypothetical protein | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0939 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor HR96 | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | nuclear receptor NHR-67 | 0.0443 | 0.4655 | 0.4655 |
| Brugia malayi | nuclear receptor NHR-67 | 0.0443 | 0.4655 | 0.4655 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0939 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0496 | 0.5227 | 0.5227 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0939 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor | 0.0443 | 0.4655 | 0.4655 |
| Trypanosoma cruzi | ubiquitin activating enzyme, putative | 0.0066 | 0.0596 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0443 | 0.4655 | 0.4655 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0443 | 0.4655 | 0.4655 |
| Brugia malayi | nuclear receptor RXR | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | hypothetical protein | 0.0939 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor nhr 48 | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | hypothetical protein | 0.0939 | 1 | 1 |
| Loa Loa (eye worm) | voltage and ligand gated potassium channel | 0.0038 | 0.0291 | 0.0291 |
| Schistosoma mansoni | coup transcription factor | 0.0939 | 1 | 1 |
| Brugia malayi | conserved hypotetical protein | 0.0443 | 0.4655 | 0.4655 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0939 | 1 | 1 |
| Brugia malayi | tailless protein | 0.0443 | 0.4655 | 0.4655 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0939 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0939 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0443 | 0.4655 | 0.4655 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0939 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor | 0.0443 | 0.4655 | 0.4655 |
| Brugia malayi | nuclear receptor subfamily 1, group D, member 1, putative | 0.0443 | 0.4655 | 0.4655 |
| Entamoeba histolytica | ubiquitin-activating enzyme, putative | 0.0214 | 0.219 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | hypothetical protein | 0.0939 | 1 | 1 |
| Plasmodium falciparum | NEDD8-activating enzyme E1 catalytic subunit, putative | 0.0066 | 0.0596 | 0.5 |
| Loa Loa (eye worm) | ectopic membrane ruffles in embryo protein 1 | 0.0214 | 0.219 | 0.219 |
| Loa Loa (eye worm) | hypothetical protein | 0.0496 | 0.5227 | 0.5227 |
| Loa Loa (eye worm) | hypothetical protein | 0.0939 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0443 | 0.4655 | 0.4655 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0939 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0939 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0939 | 1 | 1 |
| Echinococcus multilocularis | potassium voltage gated channel subfamily H | 0.0038 | 0.0291 | 0.0291 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0939 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0496 | 0.5227 | 0.5227 |
| Loa Loa (eye worm) | hypothetical protein | 0.0443 | 0.4655 | 0.4655 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0939 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0939 | 1 | 1 |
| Trypanosoma brucei | NEDD8 activating enzyme subunit, putative | 0.0066 | 0.0596 | 0.5 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0939 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor superfamily protein-related | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | hypothetical protein | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | hypothetical protein | 0.0443 | 0.4655 | 0.4655 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0939 | 1 | 1 |
| Echinococcus granulosus | thyroid hormone receptor alpha | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | hypothetical protein | 0.0496 | 0.5227 | 0.5227 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0496 | 0.5227 | 0.5227 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0939 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0939 | 1 | 1 |
| Brugia malayi | orphan nuclear receptor NR2E1 | 0.0443 | 0.4655 | 0.4655 |
| Echinococcus granulosus | nuclear receptor subfamily 4 group A | 0.0443 | 0.4655 | 0.4655 |
| Trichomonas vaginalis | ubiquitin-activating enzyme E1, putative | 0.0155 | 0.1546 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.0237 | 0.0237 |
| Schistosoma mansoni | hepatocyte nuclear factor 4-alpha (hnf-4-alpha) | 0.0443 | 0.4655 | 0.4655 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0939 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0939 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0939 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0939 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0939 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0939 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor family member odr-7 | 0.0443 | 0.4655 | 0.4655 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0496 | 0.5227 | 0.5227 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0939 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor HR96 | 0.0443 | 0.4655 | 0.4655 |
| Echinococcus multilocularis | Nuclear hormone receptor HR96 | 0.0443 | 0.4655 | 0.4655 |
| Brugia malayi | Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog | 0.0038 | 0.0291 | 0.0291 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0939 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0939 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0939 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0939 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0939 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0939 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0939 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0939 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor nhr 48 | 0.0443 | 0.4655 | 0.4655 |
| Brugia malayi | nuclear receptor RXR | 0.0496 | 0.5227 | 0.5227 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0496 | 0.5227 | 0.5227 |
| Loa Loa (eye worm) | nuclear hormone receptor | 0.0443 | 0.4655 | 0.4655 |
| Onchocerca volvulus | 0.0939 | 1 | 1 | |
| Brugia malayi | steroid hormone receptor | 0.0939 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0443 | 0.4655 | 0.4655 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0939 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0939 | 1 | 1 |
| Echinococcus granulosus | NEDD8 activating enzyme E1 catalytic subunit | 0.0214 | 0.219 | 0.219 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0939 | 1 | 1 |
| Echinococcus multilocularis | retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | hypothetical protein | 0.0939 | 1 | 1 |
| Schistosoma mansoni | voltage-gated potassium channel | 0.0041 | 0.0328 | 0.0328 |
| Brugia malayi | ecdysone receptor | 0.0443 | 0.4655 | 0.4655 |
| Trichomonas vaginalis | molybdopterin biosynthesis moeb protein, putative | 0.0066 | 0.0596 | 0.2591 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0939 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.0443 | 0.4655 | 0.4655 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0939 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 4 group A | 0.0443 | 0.4655 | 0.4655 |
| Brugia malayi | hypothetical protein | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | nuclear receptor nhr-7B | 0.0443 | 0.4655 | 0.4655 |
| Brugia malayi | Ectopic membrane ruffles in embryo protein 1 | 0.0214 | 0.219 | 0.219 |
| Schistosoma mansoni | ubiquitin-activating enzyme E1C | 0.0214 | 0.219 | 0.219 |
| Loa Loa (eye worm) | hypothetical protein | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | hypothetical protein | 0.0496 | 0.5227 | 0.5227 |
| Plasmodium vivax | ubiquitin-activating enzyme E1C, putative | 0.0066 | 0.0596 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0496 | 0.5227 | 0.5227 |
| Loa Loa (eye worm) | hypothetical protein | 0.0443 | 0.4655 | 0.4655 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0939 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0939 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0939 | 1 | 1 |
| Schistosoma mansoni | zinc finger protein | 0.0443 | 0.4655 | 0.4655 |
| Echinococcus multilocularis | NEDD8 activating enzyme E1 catalytic subunit | 0.0214 | 0.219 | 0.219 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0496 | 0.5227 | 0.5227 |
| Loa Loa (eye worm) | hypothetical protein | 0.0443 | 0.4655 | 0.4655 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0939 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0939 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0939 | 1 | 1 |
| Trypanosoma cruzi | ubiquitin activating enzyme, putative | 0.0066 | 0.0596 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0443 | 0.4655 | 0.4655 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0939 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0939 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0939 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0939 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0939 | 1 | 1 |
| Loa Loa (eye worm) | DR-78 | 0.0443 | 0.4655 | 0.4655 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0496 | 0.5227 | 0.5227 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0939 | 1 | 1 |
| Leishmania major | ubiquitin activating enzyme, putative | 0.0066 | 0.0596 | 0.5 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0939 | 1 | 1 |
| Toxoplasma gondii | NEDD8-activating enzyme E1 catalytic subunit | 0.0214 | 0.219 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0939 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0443 | 0.4655 | 0.4655 |
| Echinococcus granulosus | Nuclear hormone receptor HR96 | 0.0443 | 0.4655 | 0.4655 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0939 | 1 | 1 |
| Schistosoma mansoni | voltage-gated potassium channel | 0.0041 | 0.0328 | 0.0328 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.0443 | 0.4655 | 0.4655 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0939 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0939 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0939 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0939 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0939 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0939 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0939 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0496 | 0.5227 | 0.5227 |
| Loa Loa (eye worm) | hypothetical protein | 0.0496 | 0.5227 | 0.5227 |
| Brugia malayi | nuclear hormone receptor family member nhr-6 | 0.0443 | 0.4655 | 0.4655 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0939 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | hypothetical protein | 0.0443 | 0.4655 | 0.4655 |
| Loa Loa (eye worm) | hypothetical protein | 0.0939 | 1 | 1 |
| Echinococcus granulosus | potassium voltage gated channel subfamily H | 0.0038 | 0.0291 | 0.0291 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| MIC (functional) | > 200 ug ml-1 | In vitro antibacterial activity against Serpulina (Treponema) hyodysenteriae | ChEMBL. | No reference |
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
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.