Detailed information for compound 1527897
Basic information
Technical information
- Name: Unnamed compound
- MW: 390.314 | Formula: C20H24BrNO2
-
H donors: 0
H acceptors: 0
LogP: 4.68
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc2[C@@H](CN3[C@H](c2cc1OC)CCC3)c1ccccc1.Br
- InChi: 1S/C20H23NO2.BrH/c1-22-19-11-15-16(12-20(19)23-2)18-9-6-10-21(18)13-17(15)14-7-4-3-5-8-14;/h3-5,7-8,11-12,17-18H,6,9-10,13H2,1-2H3;1H/t17-,18-;/m0./s1
- InChiKey: JGNHOXAUYJLPTL-APTPAJQOSA-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 D2 receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Dopamine transporter | Starlite/ChEMBL | References |
| Rattus norvegicus | Dopamine D1 receptor | 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 | carboxylesterase, LipT | 0.0061 | 0 | 0.5 |
| Loa Loa (eye worm) | norepinephrine transporter | 0.0109 | 0.1622 | 0.1622 |
| Mycobacterium tuberculosis | Carboxylesterase LipT | 0.0061 | 0 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0361 | 1 | 1 |
| Brugia malayi | Sodium:neurotransmitter symporter family protein | 0.0109 | 0.1622 | 0.1622 |
| Echinococcus granulosus | serotonin transporter | 0.0109 | 0.1622 | 0.1622 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0061 | 0 | 0.5 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0361 | 1 | 1 |
| Schistosoma mansoni | sodium/chloride dependent transporter | 0.0109 | 0.1622 | 0.1622 |
| Mycobacterium tuberculosis | POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) | 0.0061 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 0.1622 | 0.1622 |
| Echinococcus granulosus | acetylcholinesterase | 0.0361 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 0.1622 | 0.1622 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0361 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0361 | 1 | 1 |
| Brugia malayi | Carboxylesterase family protein | 0.0361 | 1 | 1 |
| Trichomonas vaginalis | carboxylesterase domain containing protein, putative | 0.0061 | 0 | 0.5 |
| Loa Loa (eye worm) | carboxylesterase | 0.0361 | 1 | 1 |
| Loa Loa (eye worm) | solute carrier family 6 member 4 | 0.0109 | 0.1622 | 0.1622 |
| Echinococcus granulosus | acetylcholinesterase | 0.0361 | 1 | 1 |
| Echinococcus multilocularis | serotonin transporter | 0.0109 | 0.1622 | 0.1622 |
| Onchocerca volvulus | 0.0109 | 0.1622 | 1 | |
| Loa Loa (eye worm) | serotonin transporter b | 0.0109 | 0.1622 | 0.1622 |
| Trichomonas vaginalis | spcc417.12 protein, putative | 0.0061 | 0 | 0.5 |
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.0109 | 0.1622 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0361 | 1 | 1 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0361 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0361 | 1 | 1 |
| Schistosoma mansoni | norepinephrine/norepinephrine transporter | 0.0109 | 0.1622 | 0.1622 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 0.1622 | 0.1622 |
| Echinococcus granulosus | carboxylesterase 5A | 0.0361 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ED50 (functional) | > 30 mg kg-1 | Ability to antagonise intraperitoneal administration; weakly active (>=10% and <=30% antagonism) at 30 mg/kg is represented as >30 | ChEMBL. | 3039136 |
| Inhibition (functional) | = 10 % | Inhibition of tritiated serotonin(5-HT) uptake at 0.1 uM concentration | ChEMBL. | 3039136 |
| Ki (binding) | = 106 nM | Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes | ChEMBL. | 3039136 |
| Ki (binding) | = 400 nM | Binding affinity towards Dopamine receptor D2 | ChEMBL. | 3039136 |
| Ki (binding) | = 452 nM | Binding affinity towards Dopamine receptor D1 | 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: CHEMBL1743804
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.