Detailed information for compound 208586
Basic information
Technical information
- Name: Unnamed compound
- MW: 391.458 | Formula: C21H29NO6
-
H donors: 2
H acceptors: 5
LogP: 1.33
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)C(=O)O.CCCCCOC(=O)C1=C(CCN(C1)CC)c1ccccc1
- InChi: 1S/C19H27NO2.C2H2O4/c1-3-5-9-14-22-19(21)18-15-20(4-2)13-12-17(18)16-10-7-6-8-11-16;3-1(4)2(5)6/h6-8,10-11H,3-5,9,12-15H2,1-2H3;(H,3,4)(H,5,6)
- InChiKey: LUXQPLKVKOXPTP-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
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 3 | Starlite/ChEMBL | References |
| Homo sapiens | cholinergic receptor, muscarinic 5 | Starlite/ChEMBL | References |
| Homo sapiens | cholinergic receptor, muscarinic 2 | Starlite/ChEMBL | References |
| Homo sapiens | cholinergic receptor, muscarinic 4 | 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 |
|---|---|---|---|---|
| Mycobacterium ulcerans | oxidoreductase | 0.2445 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2445 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2445 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.2445 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2445 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2445 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.2445 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2445 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.2445 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.2445 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.2445 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2445 | 1 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.1736 | 0.5922 | 0.5922 |
| Toxoplasma gondii | aldose reductase, putative | 0.2445 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2445 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.2445 | 1 | 1 |
| Onchocerca volvulus | 0.2445 | 1 | 1 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2445 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2445 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.2445 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2445 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2445 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2445 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.2445 | 1 | 1 |
| Plasmodium falciparum | aldehyde reductase, putative | 0.0708 | 0 | 0.5 |
| Schistosoma mansoni | pol-related | 0.2445 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2445 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.2445 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.2445 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.2445 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2445 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.2445 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2445 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2445 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.2445 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2445 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.2445 | 1 | 1 |
| Plasmodium falciparum | aldo-keto reductase, putative | 0.0708 | 0 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.2445 | 1 | 1 |
| Onchocerca volvulus | 0.2445 | 1 | 1 | |
| Echinococcus multilocularis | aldo keto reductase | 0.2445 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.2445 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.2445 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.2445 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.2445 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2445 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.2445 | 1 | 1 |
| Onchocerca volvulus | 0.2445 | 1 | 1 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2445 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2445 | 1 | 1 |
| Onchocerca volvulus | 0.2445 | 1 | 1 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2445 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.2445 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2445 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.2445 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2445 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.2445 | 1 | 1 |
| Echinococcus multilocularis | aldehyde reductase | 0.1736 | 0.5922 | 0.5922 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2445 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.2445 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2445 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.2445 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.2445 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.2445 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2445 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.2445 | 1 | 1 |
| Plasmodium vivax | oxidoreductase, aldo/keto reductase domain containing protein | 0.0708 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.2445 | 1 | 1 |
| Plasmodium vivax | aldehyde reductase, putative | 0.0708 | 0 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2445 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2445 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2445 | 1 | 1 |
| Echinococcus granulosus | aldehyde reductase | 0.1736 | 0.5922 | 0.5922 |
| Giardia lamblia | Aldose reductase | 0.2445 | 1 | 0.5 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.2445 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.2445 | 1 | 0.5 |
| Onchocerca volvulus | 0.2445 | 1 | 1 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.2445 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.2445 | 1 | 1 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.2445 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.2445 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.2445 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.2445 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2445 | 1 | 1 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.2445 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.2445 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.2445 | 1 | 1 |
| Onchocerca volvulus | 0.2445 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 63.7 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 63.7 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M1 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 341.9 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 341.9 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 356.9 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 356.9 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 432.4 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 432.4 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 600.7 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells | ChEMBL. | 9986705 |
| IC50 (binding) | = 600.7 nM | Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells | 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: CHEMBL340561
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.