Detailed information for compound 1522451
Basic information
Technical information
- Name: Unnamed compound
- MW: 360.288 | Formula: C19H22BrNO
-
H donors: 0
H acceptors: 0
LogP: 4.71
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc2c(c1)[C@@H]1CCCN1C[C@H]2c1ccccc1.Br
- InChi: 1S/C19H21NO.BrH/c1-21-15-9-10-16-17(12-15)19-8-5-11-20(19)13-18(16)14-6-3-2-4-7-14;/h2-4,6-7,9-10,12,18-19H,5,8,11,13H2,1H3;1H/t18-,19-;/m0./s1
- InChiKey: GWELDBVOLKIWBE-HLRBRJAUSA-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 | Dopamine transporter | Starlite/ChEMBL | References |
| Rattus norvegicus | Norepinephrine transporter | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0219 | 0.2867 | 0.5219 |
| Loa Loa (eye worm) | hypothetical protein | 0.01 | 0.0096 | 0.0175 |
| Schistosoma mansoni | inositol 145-trisphosphate receptor | 0.0161 | 0.1508 | 0.0785 |
| Trypanosoma brucei | inositol 1,4,5-trisphosphate receptor | 0.0189 | 0.2179 | 0.5 |
| Schistosoma mansoni | sodium/chloride dependent transporter | 0.0219 | 0.2867 | 0.2259 |
| Schistosoma mansoni | ryanodine receptor related | 0.0525 | 1 | 1 |
| Echinococcus granulosus | ryanodine receptor 44f | 0.0332 | 0.5494 | 0.5466 |
| Loa Loa (eye worm) | hypothetical protein | 0.0332 | 0.5494 | 1 |
| Loa Loa (eye worm) | ryanodine receptor | 0.0196 | 0.2338 | 0.4255 |
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.0219 | 0.2867 | 0.5 |
| Echinococcus multilocularis | ryanodine receptor 44f | 0.0332 | 0.5494 | 0.5466 |
| Echinococcus granulosus | ryanodine receptor 44f | 0.0425 | 0.7672 | 1 |
| Echinococcus multilocularis | ryanodine receptor 44f | 0.0425 | 0.7672 | 1 |
| Schistosoma mansoni | norepinephrine/norepinephrine transporter | 0.0219 | 0.2867 | 0.2259 |
| Leishmania major | hypothetical protein, conserved | 0.0129 | 0.0767 | 0.5 |
| Onchocerca volvulus | 0.0219 | 0.2867 | 0.5 | |
| Loa Loa (eye worm) | ryanodine receptor | 0.0124 | 0.0655 | 0.1193 |
| Loa Loa (eye worm) | norepinephrine transporter | 0.0219 | 0.2867 | 0.5219 |
| Loa Loa (eye worm) | hypothetical protein | 0.0219 | 0.2867 | 0.5219 |
| Trypanosoma cruzi | inositol 1,4,5-trisphosphate receptor, putative | 0.0189 | 0.2179 | 0.5 |
| Brugia malayi | cation channel family protein | 0.0225 | 0.2998 | 0.0183 |
| Loa Loa (eye worm) | hypothetical protein | 0.0219 | 0.2867 | 0.5219 |
| Loa Loa (eye worm) | solute carrier family 6 member 4 | 0.0219 | 0.2867 | 0.5219 |
| Loa Loa (eye worm) | serotonin transporter b | 0.0219 | 0.2867 | 0.5219 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ED50 (functional) | = 8 mg kg-1 | Antagonism of tetrabenazine(TBZ)-induced depression in mice measured for ptosis | ChEMBL. | 3039136 |
| ED50 (functional) | ~ 40 mg kg-1 | Antagonism of tetrabenazine(TBZ)-induced depression measured in mice by motor activity | ChEMBL. | 3039136 |
| Inhibition (functional) | = 21 % | Inhibition of tritiated serotonin(5-HT) uptake at 0.1 uM concentration | ChEMBL. | 3039136 |
| Ki (binding) | = 20.9 nM | Inhibition of uptake of tritiated norepinephrine(NE) in rat synaptosomes | ChEMBL. | 3039136 |
| Ki (binding) | = 38.9 nM | Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes | ChEMBL. | 3039136 |
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: CHEMBL1743777
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.