Detailed information for compound 1830410
Basic information
Technical information
- Name: Unnamed compound
- MW: 300.352 | Formula: C17H20N2O3
-
H donors: 1
H acceptors: 1
LogP: 1.61
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(N1C[C@@H]2CNC[C@H](C1)C2)/C=C/c1ccc2c(c1)OCO2
- InChi: 1S/C17H20N2O3/c20-17(19-9-13-5-14(10-19)8-18-7-13)4-2-12-1-3-15-16(6-12)22-11-21-15/h1-4,6,13-14,18H,5,7-11H2/b4-2+/t13-,14+
- InChiKey: NTROTANJBJJRIO-CKCWQTHVSA-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 | Neuronal acetylcholine receptor; alpha4/beta2 | Starlite/ChEMBL | References |
| Rattus norvegicus | Neuronal acetylcholine receptor protein alpha-7 subunit | 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 |
|---|---|---|---|---|
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.0073 | 0.2956 | 0.2956 |
| Loa Loa (eye worm) | hypothetical protein | 0.0106 | 0.5653 | 0.5653 |
| Trypanosoma brucei | endonuclease G, putative | 0.0044 | 0.0528 | 0.5 |
| Echinococcus granulosus | ectonucleotide | 0.0062 | 0.2 | 0.6765 |
| Onchocerca volvulus | 0.0073 | 0.2956 | 0.2956 | |
| Echinococcus granulosus | Endonuclease G | 0.0044 | 0.0528 | 0.1788 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0073 | 0.2956 | 1 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0073 | 0.2956 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0123 | 0.7094 | 0.7094 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0073 | 0.2956 | 1 |
| Brugia malayi | Type I phosphodiesterase / nucleotide pyrophosphatase family protein | 0.0073 | 0.2956 | 0.2956 |
| Echinococcus multilocularis | Endonuclease G | 0.0044 | 0.0528 | 0.1788 |
| Onchocerca volvulus | 0.0123 | 0.7094 | 0.7094 | |
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.0073 | 0.2956 | 0.2956 |
| Trypanosoma brucei | endonuclease G, putative | 0.0044 | 0.0528 | 0.5 |
| Onchocerca volvulus | 0.0073 | 0.2956 | 0.2956 | |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0073 | 0.2956 | 1 |
| Trypanosoma cruzi | DNA/RNA non-specific endonuclease protein-like, putative | 0.0044 | 0.0528 | 0.5 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0073 | 0.2956 | 1 |
| Schistosoma mansoni | endonuclease related | 0.0044 | 0.0528 | 0.0528 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0073 | 0.2956 | 1 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0062 | 0.2 | 0.6765 |
| Loa Loa (eye worm) | thrombospondin type 1 domain-containing protein | 0.0158 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0158 | 1 | 1 |
| Trypanosoma cruzi | endonuclease G, putative | 0.0044 | 0.0528 | 0.5 |
| Echinococcus multilocularis | ectonucleotide | 0.0062 | 0.2 | 0.6765 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0073 | 0.2956 | 1 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0073 | 0.2956 | 1 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0073 | 0.2956 | 1 |
| Leishmania major | DNA/RNA non-specific endonuclease-like protein | 0.0044 | 0.0528 | 0.5 |
| Trypanosoma cruzi | DNA/RNA non-specific endonuclease protein-like, putative | 0.0044 | 0.0528 | 0.5 |
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.0073 | 0.2956 | 0.2956 |
| Schistosoma mansoni | nAChR subunit (ShAR1-beta-like) | 0.0123 | 0.7094 | 0.7094 |
| Echinococcus granulosus | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0062 | 0.2 | 0.6765 |
| Trypanosoma cruzi | endonuclease G, putative | 0.0044 | 0.0528 | 0.5 |
| Onchocerca volvulus | 0.0123 | 0.7094 | 0.7094 | |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0073 | 0.2956 | 1 |
| Toxoplasma gondii | DNA/RNA non-specific endonuclease | 0.0044 | 0.0528 | 0.5 |
| Brugia malayi | endonuclease G, mitochondrial precursor | 0.0044 | 0.0528 | 0.0528 |
| Echinococcus multilocularis | ectonucleotide pyrophosphatase:phosphodiesterase | 0.0073 | 0.2956 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0062 | 0.2 | 0.2 |
| Trypanosoma brucei | endonuclease G, putative | 0.0044 | 0.0528 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0073 | 0.2956 | 0.2956 |
| Loa Loa (eye worm) | hypothetical protein | 0.0073 | 0.2956 | 0.2956 |
| Brugia malayi | Cation transporter family protein | 0.0123 | 0.7094 | 0.7094 |
| Loa Loa (eye worm) | hypothetical protein | 0.0073 | 0.2956 | 0.2956 |
| Leishmania major | endonuclease G, putative | 0.0044 | 0.0528 | 0.5 |
| Schistosoma mansoni | ectonucleotide pyrophosphatase/phosphodiesterase | 0.0073 | 0.2956 | 0.2956 |
| Loa Loa (eye worm) | hypothetical protein | 0.0123 | 0.7094 | 0.7094 |
| Onchocerca volvulus | 0.0158 | 1 | 1 | |
| Schistosoma mansoni | nAChR subunit (ShAR1-alpha-like) | 0.0123 | 0.7094 | 0.7094 |
| Onchocerca volvulus | 0.0123 | 0.7094 | 0.7094 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Agonist activity at human alpha3beta4 nAChR expressed in Xenopus oocytes at 10 uM incubated for 8 secs followed by compound washout measured after 241 secs by two-electrode voltage clamp technique | ChEMBL. | 24145137 | |
| Activity (binding) | Agonist activity at human alpha3beta4 nAChR expressed in Xenopus oocytes at 1 uM incubated for 8 secs followed by compound washout measured after 241 secs by two-electrode voltage clamp technique | ChEMBL. | 24145137 | |
| Activity (binding) | Agonist activity at mouse muscle alpha1beta1epsilondelta nAChR expressed in Xenopus oocytes at 10 uM incubated for 8 secs followed by compound washout measured after 241 secs by two-electrode voltage clamp technique | ChEMBL. | 24145137 | |
| Activity (binding) | Agonist activity at mouse muscle alpha1beta1epsilondelta nAChR expressed in Xenopus oocytes at 1 uM incubated for 8 secs followed by compound washout measured after 241 secs by two-electrode voltage clamp technique | ChEMBL. | 24145137 | |
| Activity (binding) | Partial agonist activity at human alpha4beta2 nAChR expressed in Xenopus oocytes at 10 uM incubated for 8 secs followed by compound washout measured after 241 secs by two-electrode voltage clamp technique | ChEMBL. | 24145137 | |
| Activity (binding) | Partial agonist activity at human alpha4beta2 nAChR expressed in Xenopus oocytes at 1 uM incubated for 8 secs followed by compound washout measured after 241 secs by two-electrode voltage clamp technique | ChEMBL. | 24145137 | |
| Activity (binding) | Antagonist activity at human alpha3beta4 nAChR expressed in Xenopus oocytes at 1 uM incubated for 8 secs followed by compound washout measured after 241 secs by two-electrode voltage clamp technique | ChEMBL. | 24145137 | |
| Activity (binding) | Agonist activity at human alpha7 nAChR expressed in Xenopus oocytes at 1 uM incubated for 12 secs followed by compound washout measured after 181 secs by two-electrode voltage clamp technique | ChEMBL. | 24145137 | |
| Inhibition (binding) | Antagonist activity at mouse muscle alpha1beta1epsilondelta nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced effect at 1 uM incubated for 8 secs followed by compound washout measured after 241 secs by two-electrode voltage clamp technique | ChEMBL. | 24145137 | |
| Inhibition (binding) | Antagonist activity at human alpha7 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced effect at 1 uM incubated for 12 secs followed by compound washout measured after 181 secs by two-electrode voltage clamp technique | ChEMBL. | 24145137 | |
| Ki (binding) | = 36.9 nM | Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis | ChEMBL. | 24145137 |
| Ki (binding) | > 1000 nM | Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nAChR after 120 mins by liquid scintillation counting analysis | ChEMBL. | 24145137 |
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: CHEMBL3093698
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.