Detailed information for compound 1821178
Basic information
Technical information
- Name: Unnamed compound
- MW: 284.353 | Formula: C17H20N2O2
-
H donors: 1
H acceptors: 1
LogP: 2.93
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(c1cc2c(n1C)cccc2)O[C@@H]1C[C@@H]2CC[C@H](C1)N2
- InChi: 1S/C17H20N2O2/c1-19-15-5-3-2-4-11(15)8-16(19)17(20)21-14-9-12-6-7-13(10-14)18-12/h2-5,8,12-14,18H,6-7,9-10H2,1H3/t12-,13+,14+
- InChiKey: CBUHKJLQRNBVRE-WDNDVIMCSA-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 |
|---|---|---|---|
| Rattus norvegicus | Glycine receptor subunit alpha-1 | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin 3a (5-HT3a) receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | hypothetical protein, conserved | 0.0116 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0116 | 1 | 0.5 |
| Echinococcus multilocularis | Cys loop ligand gated ion channel subunit | 0.0088 | 0.3635 | 0.3635 |
| Trypanosoma cruzi | Monooxygenase, putative | 0.0116 | 1 | 0.5 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0116 | 1 | 0.5 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.0088 | 0.3635 | 0.3635 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.0088 | 0.3635 | 0.3635 |
| Mycobacterium leprae | possibleputative FAD-linked oxidoreductase | 0.0116 | 1 | 0.5 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.0088 | 0.3635 | 0.3635 |
| Loa Loa (eye worm) | hypothetical protein | 0.0116 | 1 | 1 |
| Toxoplasma gondii | FAD binding domain-containing protein | 0.0116 | 1 | 0.5 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.0088 | 0.3635 | 0.3635 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.0088 | 0.3635 | 0.3635 |
| Mycobacterium ulcerans | hypothetical protein | 0.0116 | 1 | 0.5 |
| Echinococcus granulosus | glycine receptor subunit beta | 0.0088 | 0.3635 | 0.3635 |
| Echinococcus granulosus | Cys loop ligand gated ion channel subunit | 0.0088 | 0.3635 | 0.3635 |
| Schistosoma mansoni | hypothetical protein | 0.0116 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit beta | 0.0088 | 0.3635 | 0.3635 |
| Toxoplasma gondii | FAD binding domain-containing protein | 0.0116 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0088 | 0.3635 | 0.3635 |
| Mycobacterium ulcerans | oxidoreductase | 0.0116 | 1 | 0.5 |
| Echinococcus multilocularis | protein MICAL 3 | 0.0116 | 1 | 1 |
| Loa Loa (eye worm) | GABA receptor subunit | 0.0074 | 0.0522 | 0.0522 |
| Echinococcus multilocularis | ubiquinone biosynthesis monooxygenase COQ6 | 0.0116 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.0116 | 1 | 0.5 |
| Echinococcus granulosus | glycine receptor subunit beta | 0.0088 | 0.3635 | 0.3635 |
| Plasmodium vivax | FAD-dependent monooxygenase, putative | 0.0116 | 1 | 0.5 |
| Mycobacterium tuberculosis | Possible oxidoreductase | 0.0116 | 1 | 0.5 |
| Mycobacterium ulcerans | FAD-linked oxidoreductase | 0.0116 | 1 | 0.5 |
| Mycobacterium ulcerans | oxidoreductase GMC-type | 0.0116 | 1 | 0.5 |
| Mycobacterium ulcerans | FAD-dependent oxidoreductase | 0.0116 | 1 | 0.5 |
| Echinococcus granulosus | ubiquinone biosynthesis monooxygenase COQ6 | 0.0116 | 1 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.0116 | 1 | 0.5 |
| Schistosoma mansoni | monoxygenase | 0.0116 | 1 | 1 |
| Loa Loa (eye worm) | glutamate-gated chloride channel alpha3A subunit | 0.0088 | 0.3635 | 0.3635 |
| Mycobacterium tuberculosis | Possible oxidoreductase | 0.0116 | 1 | 0.5 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0116 | 1 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0116 | 1 | 0.5 |
| Trypanosoma brucei | kynurenine 3-monooxygenase, putative | 0.0116 | 1 | 0.5 |
| Mycobacterium tuberculosis | Possible oxidoreductase | 0.0116 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0074 | 0.0522 | 0.0522 |
| Brugia malayi | glutamate-gated chloride channel alpha3A subunit, putative | 0.0074 | 0.0522 | 0.1437 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0116 | 1 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0116 | 1 | 0.5 |
| Mycobacterium ulcerans | membrane-associated oxidoreductase | 0.0116 | 1 | 0.5 |
| Trypanosoma brucei | Monooxygenase, putative | 0.0116 | 1 | 0.5 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.0088 | 0.3635 | 0.3635 |
| Echinococcus granulosus | protein MICAL 3 | 0.0116 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit beta | 0.0088 | 0.3635 | 0.3635 |
| Wolbachia endosymbiont of Brugia malayi | 2-polyprenyl-6-methoxyphenol 4-hydroxylase | 0.0116 | 1 | 0.5 |
| Brugia malayi | Cation transporter family protein | 0.0088 | 0.3635 | 1 |
| Plasmodium falciparum | FAD-dependent monooxygenase, putative | 0.0116 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 6.87 | Displacement of [3H]strychnine from GlyR low affinity site in Wistar rat spinal cord by scintillation spectrometry in presence of 10 uM glycine | ChEMBL. | 19726200 |
| IC50 (binding) | = 6.9 | Displacement of [3H]strychnine from GlyR low affinity site in Wistar rat spinal cord by scintillation spectrometry | ChEMBL. | 19726200 |
| IC50 (binding) | = 7.15 | Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry in presence of 10 uM glycine | ChEMBL. | 19726200 |
| IC50 (binding) | = 7.47 | Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry | ChEMBL. | 19726200 |
| IC50 (binding) | = 7.94 | Displacement of [3H]strychnine from GlyR high affinity site in Wistar rat spinal cord by scintillation spectrometry | ChEMBL. | 19726200 |
| IC50 (binding) | = 8.97 | Displacement of [3H]strychnine from GlyR high affinity site in Wistar rat spinal cord by scintillation spectrometry in presence of 10 uM glycine | ChEMBL. | 19726200 |
| IC50 (binding) | = 25 nM | Displacement of [3H]granisectron from 5HT3 receptor in Wistar rat forebrain | ChEMBL. | 19726200 |
| Ratio IC50 (binding) | = 11 | Selectivity ratio of IC50 for GlyR low affinity site to IC50 for GlyR high affinity site in Wistar rat spinal cord | ChEMBL. | 19726200 |
| Ratio IC50 (binding) | = 124 | Selectivity ratio of IC50 for GlyR low affinity site to IC50 for GlyR high affinity site in Wistar rat spinal cord in presence of 10 uM glycine | ChEMBL. | 19726200 |
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: CHEMBL3084712
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.