Detailed information for compound 1830400
Basic information
Technical information
- Name: Unnamed compound
- MW: 290.788 | Formula: C16H19ClN2O
-
H donors: 1
H acceptors: 1
LogP: 2.43
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1cccc(c1)/C=C/C(=O)N1C[C@@H]2CNC[C@H](C1)C2
- InChi: 1S/C16H19ClN2O/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: AXGPPHSPPGWIMO-TWRSITDPSA-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 | Neuronal acetylcholine receptor protein alpha-7 subunit | Starlite/ChEMBL | References |
| Rattus norvegicus | Neuronal acetylcholine receptor; alpha4/beta2 | 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 ulcerans | methionine aminopeptidase MapB | 0.0104 | 0 | 0.5 |
| Onchocerca volvulus | 0.0123 | 0.0259 | 0.0259 | |
| Treponema pallidum | methionine aminopeptidase (map) | 0.0104 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0106 | 0.0023 | 0.0023 |
| Mycobacterium leprae | PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) | 0.0104 | 0 | 0.5 |
| Treponema pallidum | aminopeptidase P | 0.0104 | 0 | 0.5 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0838 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | methionine aminopeptidase | 0.0104 | 0 | 0.5 |
| Schistosoma mansoni | nAChR subunit (ShAR1-alpha-like) | 0.0123 | 0.0259 | 0.0259 |
| Trypanosoma cruzi | metallo-peptidase, Clan MG, Family M24 | 0.0838 | 1 | 1 |
| Brugia malayi | Cation transporter family protein | 0.0123 | 0.0259 | 0.0259 |
| Mycobacterium tuberculosis | Dipeptidase PepE | 0.0104 | 0 | 0.5 |
| Chlamydia trachomatis | aminopeptidase P | 0.0104 | 0 | 0.5 |
| Mycobacterium tuberculosis | Methionine aminopeptidase MapB (map) (peptidase M) | 0.0104 | 0 | 0.5 |
| Loa Loa (eye worm) | initiation factor 2-associated protein | 0.0838 | 1 | 1 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0838 | 1 | 1 |
| Trypanosoma brucei | metallo-peptidase, Clan MG, Family M24 | 0.0838 | 1 | 1 |
| Leishmania major | methionine aminopeptidase 2, putative | 0.0838 | 1 | 1 |
| Plasmodium falciparum | methionine aminopeptidase 2 | 0.0838 | 1 | 1 |
| Mycobacterium ulcerans | dipeptidase PepE | 0.0104 | 0 | 0.5 |
| Mycobacterium leprae | Probable cytoplasmic peptidase PepQ | 0.0104 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable cytoplasmic peptidase PepQ | 0.0104 | 0 | 0.5 |
| Echinococcus granulosus | methionyl aminopeptidase 2 | 0.0838 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit (ShAR1-beta-like) | 0.0123 | 0.0259 | 0.0259 |
| Toxoplasma gondii | methionine aminopeptidase 2, putative | 0.0838 | 1 | 1 |
| Plasmodium vivax | methionine aminopeptidase 2, putative | 0.0838 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0123 | 0.0259 | 0.0259 |
| Mycobacterium ulcerans | aminopeptidase | 0.0104 | 0 | 0.5 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0838 | 1 | 1 |
| Onchocerca volvulus | 0.0123 | 0.0259 | 0.0259 | |
| Chlamydia trachomatis | methionine aminopeptidase | 0.0104 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0123 | 0.0259 | 0.0259 |
| Wolbachia endosymbiont of Brugia malayi | Xaa-Pro aminopeptidase | 0.0104 | 0 | 0.5 |
| Mycobacterium tuberculosis | Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) | 0.0104 | 0 | 0.5 |
| Mycobacterium leprae | PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) | 0.0104 | 0 | 0.5 |
| Entamoeba histolytica | methionine aminopeptidase, putative | 0.0838 | 1 | 1 |
| Trypanosoma cruzi | metallo-peptidase, Clan MG, Family M24 | 0.0838 | 1 | 1 |
| Giardia lamblia | Methionine aminopeptidase | 0.0838 | 1 | 1 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.0838 | 1 | 1 |
| Schistosoma mansoni | methionyl aminopeptidase 2 (M24 family) | 0.0838 | 1 | 1 |
| Onchocerca volvulus | 0.0123 | 0.0259 | 0.0259 | |
| Mycobacterium ulcerans | dipeptidase | 0.0104 | 0 | 0.5 |
| Mycobacterium ulcerans | methionine aminopeptidase | 0.0104 | 0 | 0.5 |
| Trypanosoma brucei | methionine aminopeptidase 2, putative | 0.0838 | 1 | 1 |
| Echinococcus multilocularis | methionyl aminopeptidase 2 | 0.0838 | 1 | 1 |
| Mycobacterium ulcerans | cytoplasmic peptidase PepQ | 0.0104 | 0 | 0.5 |
| Onchocerca volvulus | Methionine aminopeptidase 2 homolog | 0.0838 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| 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) | 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) | 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 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 | |
| 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 | |
| Ki (binding) | = 23.7 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: CHEMBL3093688
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.