Detailed information for compound 54704
Basic information
Technical information
- Name: Unnamed compound
- MW: 413.507 | Formula: C24H31NO5
-
H donors: 2
H acceptors: 4
LogP: 2.66
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CC(c1ccc(cc1)OCc1ccc(cc1)CN1CCCCC1)C.OC(=O)C(=O)O
- InChi: 1S/C22H29NO.C2H2O4/c1-18(2)21-10-12-22(13-11-21)24-17-20-8-6-19(7-9-20)16-23-14-4-3-5-15-23;3-1(4)2(5)6/h6-13,18H,3-5,14-17H2,1-2H3;(H,3,4)(H,5,6)
- InChiKey: QOQSMMKRICPZBM-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 | histamine receptor H3 | 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 |
|---|---|---|---|---|
| Brugia malayi | steroid hormone receptor | 0.027 | 0.5 | 0.5 |
| Brugia malayi | nuclear hormone receptor | 0.027 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.027 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.027 | 0.5 | 0.5 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.027 | 0.5 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.027 | 0.5 | 0.5 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.027 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.027 | 0.5 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.027 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.027 | 0.5 | 0.5 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.027 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.027 | 0.5 | 0.5 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.027 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.027 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.027 | 0.5 | 0.5 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.027 | 0.5 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.027 | 0.5 | 0.5 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.027 | 0.5 | 0.5 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.027 | 0.5 | 0.5 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.027 | 0.5 | 0.5 |
| Echinococcus granulosus | FTZ F1 alpha | 0.027 | 0.5 | 0.5 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.027 | 0.5 | 0.5 |
| Brugia malayi | nuclear receptor NHR-88 | 0.027 | 0.5 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.027 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.027 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.027 | 0.5 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.027 | 0.5 | 0.5 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.027 | 0.5 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.027 | 0.5 | 0.5 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.027 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.027 | 0.5 | 0.5 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.027 | 0.5 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.027 | 0.5 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.027 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.027 | 0.5 | 0.5 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.027 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.027 | 0.5 | 0.5 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.027 | 0.5 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.027 | 0.5 | 0.5 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.027 | 0.5 | 0.5 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.027 | 0.5 | 0.5 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.027 | 0.5 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.027 | 0.5 | 0.5 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.027 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.027 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.027 | 0.5 | 0.5 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.027 | 0.5 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.027 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.027 | 0.5 | 0.5 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.027 | 0.5 | 0.5 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.027 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.027 | 0.5 | 0.5 | |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.027 | 0.5 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.027 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.027 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ED50 (functional) | = 3 mg kg-1 | In vivo effects in mice against H3 receptor on N6-methylhistamine levels in brain (following oral dosing of compound) | ChEMBL. | 12672253 |
| ED50 (functional) | = 3 mg kg-1 | In vivo effects in mice against H3 receptor on N6-methylhistamine levels in brain (following oral dosing of compound) | ChEMBL. | 12672253 |
| Ki (binding) | = 253 nM | Displacement of [125I]-iodoproxyfan from human histamine H3 receptor expressing CHO cells | ChEMBL. | 12672253 |
| Ki (binding) | = 253 nM | Displacement of [125I]-iodoproxyfan from human histamine H3 receptor expressing CHO cells | ChEMBL. | 12672253 |
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: CHEMBL39846
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.