Detailed information for compound 440767
Basic information
Technical information
- Name: Unnamed compound
- MW: 352.444 | Formula: C19H29FN2O3
-
H donors: 1
H acceptors: 0
LogP: 2.19
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc2c(c1)OCC(CO2)(CNCCC1CCOCC1)N(C)C
- InChi: 1S/C19H29FN2O3/c1-22(2)19(12-21-8-5-15-6-9-23-10-7-15)13-24-17-4-3-16(20)11-18(17)25-14-19/h3-4,11,15,21H,5-10,12-14H2,1-2H3
- InChiKey: BOXRBFJLKOMZNE-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 | cholinergic receptor, muscarinic 1 | Starlite/ChEMBL | References |
| Homo sapiens | cholinergic receptor, muscarinic 2 | Starlite/ChEMBL | References |
| Homo sapiens | cholinergic receptor, muscarinic 3 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_133264 | All targets in OG5_133264 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_133264 | All targets in OG5_133264 |
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 |
|---|---|---|---|---|
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0523 | 1 | 0.5 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0523 | 1 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0523 | 1 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0523 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0523 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0523 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0523 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0523 | 1 | 0.5 |
| Brugia malayi | nuclear hormone receptor | 0.0523 | 1 | 0.5 |
| Brugia malayi | steroid hormone receptor | 0.0523 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0523 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0523 | 1 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0523 | 1 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0523 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0523 | 1 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0523 | 1 | 0.5 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0523 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0523 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0523 | 1 | 0.5 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0523 | 1 | 0.5 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0523 | 1 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0523 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0523 | 1 | 0.5 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0523 | 1 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0523 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0523 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0523 | 1 | 0.5 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0523 | 1 | 0.5 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0523 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0523 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0523 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0523 | 1 | 0.5 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0523 | 1 | 0.5 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0523 | 1 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0523 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0523 | 1 | 0.5 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0523 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0523 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0523 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0523 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0523 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0523 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0523 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0523 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0523 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0523 | 1 | 0.5 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0523 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0523 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0523 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0523 | 1 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0523 | 1 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0523 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0523 | 1 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0523 | 1 | 0.5 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0523 | 1 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0523 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0523 | 1 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0523 | 1 | 0.5 |
| Onchocerca volvulus | 0.0523 | 1 | 0.5 | |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0523 | 1 | 0.5 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0523 | 1 | 0.5 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0523 | 1 | 0.5 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0523 | 1 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0523 | 1 | 0.5 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0523 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0523 | 1 | 0.5 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0523 | 1 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.0523 | 1 | 0.5 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0523 | 1 | 0.5 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0523 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ID50 (functional) | = 0.01 mg kg-1 | Inhibition of rhythmic bladder contraction in unanesthetized rat | ChEMBL. | 17188867 |
| ID50 (functional) | = 0.2 mg kg-1 | Inhibition of methacholine induced salivation in anesthetized rat | ChEMBL. | 17188867 |
| Ki (binding) | = 4.2 nM | Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells | ChEMBL. | 17188867 |
| Ki (binding) | = 4.2 nM | Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M3 receptor expressed in Sf9 cells | ChEMBL. | 17188867 |
| Ki (binding) | = 5.1 nM | Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells | ChEMBL. | 17188867 |
| Ki (binding) | = 5.1 nM | Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M2 receptor expressed in Sf9 cells | ChEMBL. | 17188867 |
| Ki (binding) | = 36 nM | Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells | ChEMBL. | 17188867 |
| Ki (binding) | = 36 nM | Displacement of 1-[N-methyl- 3H]scopolamine from human muscarinic M1 receptor expressed in Sf9 cells | ChEMBL. | 17188867 |
| Ratio (functional) | = 20 | Ratio of ID50 for methacholine induced salivation to ID50 rhythmic bladder contraction in rat | ChEMBL. | 17188867 |
| Ratio Ki (binding) | = 1.2 | Ratio of Ki for muscarinic M2 receptor to Ki for muscarinic M3 receptor | ChEMBL. | 17188867 |
| Ratio Ki (binding) | = 8.6 | Ratio of Ki for muscarinic M1 receptor to Ki for muscarinic M3 receptor | ChEMBL. | 17188867 |
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: CHEMBL392186
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.