Detailed information for compound 1985805
Basic information
Technical information
- Name: Unnamed compound
- MW: 348.238 | Formula: C16H18BrN3O
-
H donors: 2
H acceptors: 1
LogP: 2.81
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Brc1cnc(c(c1)C)Nc1ccc(cc1)[C@H]1CNCCO1
- InChi: 1S/C16H18BrN3O/c1-11-8-13(17)9-19-16(11)20-14-4-2-12(3-5-14)15-10-18-6-7-21-15/h2-5,8-9,15,18H,6-7,10H2,1H3,(H,19,20)/t15-/m1/s1
- InChiKey: UUOTZTDVSOZEQT-OAHLLOKOSA-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 |
|---|---|---|---|
| Mus musculus | trace amine-associated receptor 1 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Trace amine-associated receptor 7b | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 | transcription factor LCR-F1 | 0.004 | 0.3502 | 0.445 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription factor | 0.0093 | 1 | 1 |
| Schistosoma mansoni | jun-related protein | 0.0075 | 0.787 | 1 |
| Onchocerca volvulus | 0.0073 | 0.7559 | 1 | |
| Brugia malayi | hypothetical protein | 0.004 | 0.3502 | 0.3502 |
| Brugia malayi | hypothetical protein | 0.0073 | 0.7559 | 0.7559 |
| Echinococcus multilocularis | jun protein | 0.0093 | 1 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription factor | 0.0093 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.004 | 0.3502 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.004 | 0.3502 | 0.445 |
| Echinococcus granulosus | jun protein | 0.0093 | 1 | 1 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.004 | 0.3502 | 0.3502 |
| Loa Loa (eye worm) | hypothetical protein | 0.009 | 0.9688 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.004 | 0.3502 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.004 | 0.3502 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.004 | 0.3502 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0075 | 0.787 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.004 | 0.3502 | 0.3502 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 37.2 nM | BindingDB_Patents: Radioligand Binding. HEK-293 cells stably expressing rat TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at --80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA. | ChEMBL. | No reference |
| Ki (binding) | = 37.2 nM | BindingDB_Patents: Radioligand Binding. HEK-293 cells stably expressing rat TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at --80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA. | ChEMBL. | No reference |
| Ki (binding) | = 211 nM | BindingDB_Patents: Radioligand Binding. HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA. | ChEMBL. | No reference |
| Ki (binding) | = 211 nM | BindingDB_Patents: Radioligand Binding. HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C.), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C., frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000xg for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA. | ChEMBL. | No reference |
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: CHEMBL3701955
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.