Detailed information for compound 1967054
Basic information
Technical information
- Name: Unnamed compound
- MW: 313.354 | Formula: C16H19N5O2
-
H donors: 2
H acceptors: 2
LogP: 2.04
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccnc(n1)Nc1ccc(cc1)CC[C@H]1COC(=N1)N
- InChi: 1S/C16H19N5O2/c1-22-14-8-9-18-16(21-14)20-12-5-2-11(3-6-12)4-7-13-10-23-15(17)19-13/h2-3,5-6,8-9,13H,4,7,10H2,1H3,(H2,17,19)(H,18,20,21)/t13-/m0/s1
- InChiKey: HPJMESFZRYLUAQ-ZDUSSCGKSA-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 | Trace amine-associated receptor 1 | Starlite/ChEMBL | No references |
| Mus musculus | trace amine-associated receptor 1 | 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 |
|---|---|---|---|---|
| Plasmodium vivax | hypothetical protein, conserved | 0.0061 | 0.5 | 0.5 |
| Trypanosoma brucei | Protein of unknown function (DUF971), putative | 0.0061 | 0.5 | 0.5 |
| Plasmodium falciparum | conserved protein, unknown function | 0.0061 | 0.5 | 0.5 |
| Trypanosoma cruzi | Protein of unknown function (DUF971), putative | 0.0061 | 0.5 | 0.5 |
| Toxoplasma gondii | MRP family domain-containing protein | 0.0061 | 0.5 | 0.5 |
| Trypanosoma cruzi | Protein of unknown function (DUF971), putative | 0.0061 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 0.4 nM | BindingDB_Patents: Radioligand Binding Assay. The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 µM unlabeled ligand. | ChEMBL. | No reference |
| Ki (binding) | = 0.4 nM | BindingDB_Patents: Radioligand Binding Assay. The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 µM unlabeled ligand. | ChEMBL. | No reference |
| Ki (binding) | = 4.7 nM | BindingDB_Patents: Radioligand Binding Assay. The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 µM unlabeled ligand. | ChEMBL. | No reference |
| Ki (binding) | = 4.7 nM | BindingDB_Patents: Radioligand Binding Assay. The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 µM unlabeled ligand. | 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: CHEMBL3656509
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.