Detailed information for compound 208695
Basic information
Technical information
- Name: Unnamed compound
- MW: 405.485 | Formula: C22H31NO6
-
H donors: 2
H acceptors: 5
LogP: 1.87
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)C(=O)O.CCCCCCOC(=O)C1=C(CCN(C1)CC)c1ccccc1
- InChi: 1S/C20H29NO2.C2H2O4/c1-3-5-6-10-15-23-20(22)19-16-21(4-2)14-13-18(19)17-11-8-7-9-12-17;3-1(4)2(5)6/h7-9,11-12H,3-6,10,13-16H2,1-2H3;(H,3,4)(H,5,6)
- InChiKey: ULGGYRALEGWDES-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 3 | Starlite/ChEMBL | References |
| Homo sapiens | cholinergic receptor, muscarinic 4 | Starlite/ChEMBL | References |
| Homo sapiens | cholinergic receptor, muscarinic 1 | Starlite/ChEMBL | References |
| Homo sapiens | cholinergic receptor, muscarinic 5 | Starlite/ChEMBL | References |
| Homo sapiens | cholinergic receptor, muscarinic 2 | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0391 | 0.3454 | 0.2175 |
| Loa Loa (eye worm) | hypothetical protein | 0.0296 | 0.1756 | 0.0145 |
| Loa Loa (eye worm) | hypothetical protein | 0.0296 | 0.1756 | 0.0145 |
| Mycobacterium ulcerans | zinc metalloprotease | 0.0391 | 0.3454 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0296 | 0.1756 | 0.0145 |
| Loa Loa (eye worm) | hypothetical protein | 0.0391 | 0.3454 | 0.2175 |
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 0.5657 | 0.4809 |
| Loa Loa (eye worm) | angiotensin-converting enzyme family protein | 0.0758 | 1 | 1 |
| Schistosoma mansoni | family M13 unassigned peptidase (M13 family) | 0.0391 | 0.3454 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 0.5657 | 0.4809 |
| Mycobacterium leprae | probable zinc metalloprotease | 0.0391 | 0.3454 | 0.5 |
| Echinococcus multilocularis | endothelin converting enzyme 1 | 0.0391 | 0.3454 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0391 | 0.3454 | 0.2175 |
| Loa Loa (eye worm) | hypothetical protein | 0.0296 | 0.1756 | 0.0145 |
| Loa Loa (eye worm) | hypothetical protein | 0.0296 | 0.1756 | 0.0145 |
| Mycobacterium tuberculosis | Probable zinc metalloprotease Zmp1 | 0.0391 | 0.3454 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0296 | 0.1756 | 0.0145 |
| Toxoplasma gondii | peptidase family M13 protein | 0.0391 | 0.3454 | 0.5 |
| Echinococcus granulosus | endothelin converting enzyme 1 | 0.0391 | 0.3454 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Basal control (functional) | = 109 % | Percent control phosphatidylinositol (PI) turnover in chinese hamster ovarian cells expressing human muscarinic M1 receptor | ChEMBL. | 9986705 |
| Basal control (functional) | = 109 % | Percent control phosphatidylinositol (PI) turnover in chinese hamster ovarian cells expressing human muscarinic M1 receptor | ChEMBL. | 9986705 |
| IC50 (binding) | = 35 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 35 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 138.9 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 138.9 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 227 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 227 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 349 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 349 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 367 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 367 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| Inhibition (functional) | = 99 % | Inhibition of carbachol stimulated phosphatidylinositol (PI) turnover in chinese hamster ovarian cells expressing human muscarinic M1 receptor | ChEMBL. | 9986705 |
| Inhibition (functional) | = 99 % | Inhibition of carbachol stimulated phosphatidylinositol (PI) turnover in chinese hamster ovarian cells expressing human muscarinic M1 receptor | ChEMBL. | 9986705 |
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: CHEMBL122354
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.