Detailed information for compound 161681
Basic information
Technical information
- Name: Unnamed compound
- MW: 303.439 | Formula: C19H29NO2
-
H donors: 1
H acceptors: 1
LogP: 4.04
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CC[C@H](CN1CC[C@]2([C@@H]([C@H]1Cc1c2cc(cc1)O)C)C)OC
- InChi: 1S/C19H29NO2/c1-5-16(22-4)12-20-9-8-19(3)13(2)18(20)10-14-6-7-15(21)11-17(14)19/h6-7,11,13,16,18,21H,5,8-10,12H2,1-4H3/t13-,16-,18-,19+/m1/s1
- InChiKey: JHYRTRDBWWBELZ-AZFSHXRASA-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 |
|---|---|---|---|
| Rattus norvegicus | Glutamate NMDA receptor | 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 |
|---|---|---|---|---|
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0104 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0104 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0104 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0104 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0104 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | aldehyde reductase | 0.0074 | 0.5922 | 0.5922 |
| Loa Loa (eye worm) | oxidoreductase | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0104 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0104 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0104 | 1 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0074 | 0.5922 | 0.5922 |
| Echinococcus granulosus | aldehyde reductase | 0.0074 | 0.5922 | 0.5922 |
| Onchocerca volvulus | 0.0104 | 1 | 1 | |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0104 | 1 | 1 |
| Echinococcus granulosus | nmda type glutamate receptor | 0.0032 | 0.0256 | 0.0256 |
| Leishmania major | prostaglandin f synthase, putative | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0104 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.0104 | 1 | 1 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0104 | 1 | 1 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0104 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.0104 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0104 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 3 | 0.0032 | 0.0256 | 0.0256 |
| Echinococcus multilocularis | aldo keto reductase | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0104 | 1 | 1 |
| Onchocerca volvulus | 0.0104 | 1 | 1 | |
| Trypanosoma brucei | prostaglandin f synthase | 0.0104 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0104 | 1 | 1 |
| Onchocerca volvulus | 0.0104 | 1 | 1 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0104 | 1 | 1 |
| Plasmodium falciparum | aldo-keto reductase, putative | 0.003 | 0 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0104 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0104 | 1 | 1 |
| Onchocerca volvulus | 0.0104 | 1 | 1 | |
| Giardia lamblia | Aldose reductase | 0.0104 | 1 | 0.5 |
| Toxoplasma gondii | aldose reductase, putative | 0.0104 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0104 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0104 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0104 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0104 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0104 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0104 | 1 | 1 |
| Onchocerca volvulus | 0.0104 | 1 | 1 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0104 | 1 | 1 |
| Plasmodium falciparum | aldehyde reductase, putative | 0.003 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0104 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0104 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0032 | 0.0256 | 0.0256 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0104 | 1 | 1 |
| Plasmodium vivax | oxidoreductase, aldo/keto reductase domain containing protein | 0.003 | 0 | 0.5 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0104 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0104 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0104 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.0104 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0104 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0104 | 1 | 1 |
| Plasmodium vivax | aldehyde reductase, putative | 0.003 | 0 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0104 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0104 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0104 | 1 | 1 |
| Onchocerca volvulus | 0.0104 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ID50 (functional) | = 3 mg kg-1 | Effective dose at which half of the mice were protected against the lethality induced by 200 mg/kg NMDA. | ChEMBL. | 9288174 |
| ID50 (functional) | = 3 mg kg-1 | Effective dose at which half of the mice were protected against the lethality induced by 200 mg/kg NMDA. | ChEMBL. | 9288174 |
| Ki (binding) | = 557 nM l-1 | Inhibition of [3H]-MK-801 binding to N-methyl-D-aspartate glutamate receptor in rat brain cortical membranes. | ChEMBL. | 9288174 |
| Ki (binding) | = 557 nM l-1 | Inhibition of [3H]-MK-801 binding to N-methyl-D-aspartate glutamate receptor in rat brain cortical membranes. | ChEMBL. | 9288174 |
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: CHEMBL100427
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.