Detailed information for compound 1830401
Basic information
Technical information
- Name: Unnamed compound
- MW: 335.239 | Formula: C16H19BrN2O
-
H donors: 1
H acceptors: 1
LogP: 2.49
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Brc1cccc(c1)/C=C/C(=O)N1C[C@@H]2CNC[C@H](C1)C2
- InChi: 1S/C16H19BrN2O/c17-15-3-1-2-12(7-15)4-5-16(20)19-10-13-6-14(11-19)9-18-8-13/h1-5,7,13-14,18H,6,8-11H2/b5-4+/t13-,14+
- InChiKey: JNFFOHYPLIQVOF-TWRSITDPSA-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 |
|---|---|---|---|---|
| Mycobacterium leprae | PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) | 0.0057 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0106 | 0.1228 | 0.1228 |
| Treponema pallidum | methionine aminopeptidase (map) | 0.0057 | 0 | 0.5 |
| Onchocerca volvulus | 0.0123 | 0.1662 | 0.1662 | |
| Mycobacterium ulcerans | methionine aminopeptidase MapB | 0.0057 | 0 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | methionine aminopeptidase | 0.0057 | 0 | 0.5 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0456 | 1 | 1 |
| Treponema pallidum | aminopeptidase P | 0.0057 | 0 | 0.5 |
| Mycobacterium tuberculosis | Dipeptidase PepE | 0.0057 | 0 | 0.5 |
| Chlamydia trachomatis | aminopeptidase P | 0.0057 | 0 | 0.5 |
| Brugia malayi | Cation transporter family protein | 0.0123 | 0.1662 | 0.1662 |
| Loa Loa (eye worm) | initiation factor 2-associated protein | 0.0456 | 1 | 1 |
| Mycobacterium tuberculosis | Methionine aminopeptidase MapB (map) (peptidase M) | 0.0057 | 0 | 0.5 |
| Schistosoma mansoni | nAChR subunit (ShAR1-alpha-like) | 0.0123 | 0.1662 | 0.1662 |
| Trypanosoma cruzi | metallo-peptidase, Clan MG, Family M24 | 0.0456 | 1 | 1 |
| Mycobacterium ulcerans | dipeptidase PepE | 0.0057 | 0 | 0.5 |
| Mycobacterium leprae | Probable cytoplasmic peptidase PepQ | 0.0057 | 0 | 0.5 |
| Leishmania major | methionine aminopeptidase 2, putative | 0.0456 | 1 | 1 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0456 | 1 | 1 |
| Trypanosoma brucei | metallo-peptidase, Clan MG, Family M24 | 0.0456 | 1 | 1 |
| Plasmodium falciparum | methionine aminopeptidase 2 | 0.0456 | 1 | 1 |
| Plasmodium vivax | methionine aminopeptidase 2, putative | 0.0456 | 1 | 1 |
| Toxoplasma gondii | methionine aminopeptidase 2, putative | 0.0456 | 1 | 1 |
| Echinococcus granulosus | methionyl aminopeptidase 2 | 0.0456 | 1 | 1 |
| Mycobacterium tuberculosis | Probable cytoplasmic peptidase PepQ | 0.0057 | 0 | 0.5 |
| Schistosoma mansoni | nAChR subunit (ShAR1-beta-like) | 0.0123 | 0.1662 | 0.1662 |
| Wolbachia endosymbiont of Brugia malayi | Xaa-Pro aminopeptidase | 0.0057 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0123 | 0.1662 | 0.1662 |
| Mycobacterium tuberculosis | Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) | 0.0057 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0123 | 0.1662 | 0.1662 |
| Mycobacterium ulcerans | aminopeptidase | 0.0057 | 0 | 0.5 |
| Chlamydia trachomatis | methionine aminopeptidase | 0.0057 | 0 | 0.5 |
| Onchocerca volvulus | 0.0123 | 0.1662 | 0.1662 | |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0456 | 1 | 1 |
| Onchocerca volvulus | 0.0123 | 0.1662 | 0.1662 | |
| Schistosoma mansoni | methionyl aminopeptidase 2 (M24 family) | 0.0456 | 1 | 1 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0456 | 1 | 1 |
| Mycobacterium ulcerans | dipeptidase | 0.0057 | 0 | 0.5 |
| Trypanosoma cruzi | metallo-peptidase, Clan MG, Family M24 | 0.0456 | 1 | 1 |
| Giardia lamblia | Methionine aminopeptidase | 0.0456 | 1 | 1 |
| Entamoeba histolytica | methionine aminopeptidase, putative | 0.0456 | 1 | 1 |
| Mycobacterium leprae | PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) | 0.0057 | 0 | 0.5 |
| Onchocerca volvulus | Methionine aminopeptidase 2 homolog | 0.0456 | 1 | 1 |
| Mycobacterium ulcerans | cytoplasmic peptidase PepQ | 0.0057 | 0 | 0.5 |
| Echinococcus multilocularis | methionyl aminopeptidase 2 | 0.0456 | 1 | 1 |
| Trypanosoma brucei | methionine aminopeptidase 2, putative | 0.0456 | 1 | 1 |
| Mycobacterium ulcerans | methionine aminopeptidase | 0.0057 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 24.6 nM | Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis | ChEMBL. | 24145137 |
| Ki (binding) | > 10000 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: CHEMBL3093689
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.