Detailed information for compound 1830376
Basic information
Technical information
- Name: Unnamed compound
- MW: 307.39 | Formula: C19H21N3O
-
H donors: 1
H acceptors: 2
LogP: 1.93
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(c1ccc(cc1)c1cccnc1)N1C[C@@H]2CNC[C@H](C1)C2
- InChi: 1S/C19H21N3O/c23-19(22-12-14-8-15(13-22)10-21-9-14)17-5-3-16(4-6-17)18-2-1-7-20-11-18/h1-7,11,14-15,21H,8-10,12-13H2/t14-,15+
- InChiKey: FSIJQAUDQCEFDD-GASCZTMLSA-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 |
|---|---|---|---|---|
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.1999 | 1 | 0.5 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.1999 | 1 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.1999 | 1 | 0.5 |
| Onchocerca volvulus | 0.0123 | 0.0436 | 1 | |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.1999 | 1 | 1 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.1999 | 1 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.1999 | 1 | 1 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.1999 | 1 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.1999 | 1 | 0.5 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.1999 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0123 | 0.0436 | 0.0436 |
| Onchocerca volvulus | 0.0123 | 0.0436 | 1 | |
| Schistosoma mansoni | serine/threonine protein kinase | 0.1999 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit (ShAR1-beta-like) | 0.0123 | 0.0436 | 0.0436 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.1999 | 1 | 1 |
| Brugia malayi | Cation transporter family protein | 0.0123 | 0.0436 | 0.0436 |
| Onchocerca volvulus | 0.0123 | 0.0436 | 1 | |
| Trichomonas vaginalis | CMGC family protein kinase | 0.1999 | 1 | 0.5 |
| Schistosoma mansoni | nAChR subunit (ShAR1-alpha-like) | 0.0123 | 0.0436 | 0.0436 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.1999 | 1 | 0.5 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.1999 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0123 | 0.0436 | 0.0436 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.1999 | 1 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.1999 | 1 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.1999 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0106 | 0.0347 | 0.0347 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.1999 | 1 | 0.5 |
| Trypanosoma brucei | protein kinase, putative | 0.1999 | 1 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.1999 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| 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) | 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) | 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 | |
| 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) | 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) | 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 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) | 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 | |
| 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 | |
| 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 alpha4beta2 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 | |
| Ki (binding) | = 25 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: CHEMBL3093664
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.