Detailed information for compound 227094
Basic information
Technical information
- TDR Targets ID: 227094
- Name: 1-(2,3-dihydro-1,4-benzodioxin-8-yl)-4-[2-(6, 7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl)ethy l]piperazine
- MW: 392.534 | Formula: C25H32N2O2
-
H donors: 0
H acceptors: 0
LogP: 5.34
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: C1CCc2c(C(C1)CCN1CCN(CC1)c1cccc3c1OCCO3)cccc2
- InChi: 1S/C25H32N2O2/c1-2-8-21(22-9-4-3-7-20(22)6-1)12-13-26-14-16-27(17-15-26)23-10-5-11-24-25(23)29-19-18-28-24/h3-5,7,9-11,21H,1-2,6,8,12-19H2
- InChiKey: GMDUZTVEAQHOPH-UHFFFAOYSA-N
Network
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Synonyms
- 1-(2,3-dihydro-1,4-benzodioxin-8-yl)-4-[2-(6,7,8,9-tetrahydro-5H-benzocyclohepten-9-yl)ethyl]piperazine
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Serotonin 1b (5-HT1b) receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin 1a (5-HT1a) 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 leprae | Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) | 0.2263 | 1 | 0.5 |
| Brugia malayi | adenosine monophosphate deaminase | 0.2174 | 0.9528 | 0.9528 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.2263 | 1 | 0.5 |
| Trypanosoma brucei | adenosine monophosphate deaminase, putative | 0.2174 | 0.9528 | 0.5 |
| Trypanosoma brucei | AMP deaminase, putative | 0.2174 | 0.9528 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1128 | 0.4026 | 0.4026 |
| Schistosoma mansoni | AMP deaminase | 0.2174 | 0.9528 | 0.9528 |
| Loa Loa (eye worm) | hypothetical protein | 0.1046 | 0.3593 | 0.3593 |
| Trypanosoma brucei | AMP deaminase, putative | 0.2174 | 0.9528 | 0.5 |
| Echinococcus granulosus | adenosine deaminase | 0.2263 | 1 | 1 |
| Entamoeba histolytica | adenosine deaminase, putative | 0.2263 | 1 | 1 |
| Plasmodium vivax | adenosine deaminase, putative | 0.2263 | 1 | 1 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.2174 | 0.9528 | 1 |
| Entamoeba histolytica | adenosine deaminase, putative | 0.2263 | 1 | 1 |
| Mycobacterium tuberculosis | Probable adenosine deaminase Add (adenosine aminohydrolase) | 0.2263 | 1 | 0.5 |
| Echinococcus multilocularis | adenosine deaminase | 0.2263 | 1 | 1 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.2263 | 1 | 1 |
| Leishmania major | AMP deaminase, putative | 0.2174 | 0.9528 | 0.921 |
| Trypanosoma cruzi | adenosine monophosphate deaminase-like protein, putative | 0.2174 | 0.9528 | 1 |
| Schistosoma mansoni | adenosine deaminase-related | 0.2263 | 1 | 1 |
| Trypanosoma brucei | AMP deaminase, putative | 0.2174 | 0.9528 | 0.5 |
| Onchocerca volvulus | AMP deaminase 2 homolog | 0.2174 | 0.9528 | 0.921 |
| Leishmania major | AMP deaminase, putative,adenosine monophosphate deaminase-like protein | 0.2174 | 0.9528 | 0.921 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.2263 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1135 | 0.4065 | 0.4065 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.2174 | 0.9528 | 1 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.2174 | 0.9528 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2263 | 1 | 1 |
| Schistosoma mansoni | adenosine deaminase | 0.2263 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1135 | 0.4065 | 0.4065 |
| Leishmania major | AMP deaminase, putative,amp deaminase-like protein | 0.2174 | 0.9528 | 0.921 |
| Leishmania major | adenosine monophosphate deaminase, putative,AMP deaminase, putative | 0.2174 | 0.9528 | 0.921 |
| Onchocerca volvulus | Adenosine deaminase homolog | 0.2263 | 1 | 1 |
| Mycobacterium ulcerans | adenosine deaminase | 0.2263 | 1 | 0.5 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.2174 | 0.9528 | 1 |
| Loa Loa (eye worm) | AMP deaminase | 0.2174 | 0.9528 | 0.9528 |
| Loa Loa (eye worm) | hypothetical protein | 0.1135 | 0.4065 | 0.4065 |
| Loa Loa (eye worm) | hypothetical protein | 0.1135 | 0.4065 | 0.4065 |
| Leishmania major | adenine aminohydrolase | 0.2263 | 1 | 1 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.2263 | 1 | 1 |
| Treponema pallidum | adenosine deaminase | 0.2263 | 1 | 0.5 |
| Trypanosoma cruzi | adenosine monophosphate deaminase, putative | 0.2174 | 0.9528 | 1 |
| Plasmodium falciparum | adenosine deaminase | 0.2263 | 1 | 1 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.2174 | 0.9528 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ED50 (binding) | > 2.5 mg kg-1 | Induction of ptosis after subcutaneous administration of the compound at alpha-1 adrenergic receptor in rat | ChEMBL. | 7562940 |
| ED50 (binding) | > 2.5 mg kg-1 | Induction of ptosis after subcutaneous administration of the compound at alpha-1 adrenergic receptor in rat | ChEMBL. | 7562940 |
| ID50 (functional) | = 4.26 mg kg-1 | Compound after subcutaneous administration was evaluated for antagonist activity against hypothermia induced by 8-hydroxy -DPAT in rat | ChEMBL. | 7562940 |
| ID50 (binding) | > 10 mg kg-1 | Inhibitory activity against methyl-phenidate-induced gnawing at dopamine receptor D2 in rat | ChEMBL. | 7562940 |
| ID50 (binding) | > 10 mg kg-1 | Inhibitory activity against methyl-phenidate-induced gnawing at dopamine receptor D2 in rat | ChEMBL. | 7562940 |
| Ki (binding) | = -8.18 | Binding affinity at 5-hydroxytryptamine 1A receptor | ChEMBL. | 7562940 |
| Ki (binding) | = 6.11 | Binding affinity at 5-hydroxytryptamine 1B receptor | ChEMBL. | 7562940 |
| Log Ki (binding) | = 6.11 | Binding affinity at 5-hydroxytryptamine 1B receptor | ChEMBL. | 7562940 |
| Log Ki (binding) | = 8.18 | Binding affinity at 5-hydroxytryptamine 1A receptor | ChEMBL. | 7562940 |
| Max effect (functional) | = 9 % | Maximum agonist effect (% effect) expressed relative to 8-hydroxy-DPAT (100%) | ChEMBL. | 7562940 |
| Max effect (functional) | = 96 % | Maximum antagonist effect (% effect) expressed relative to 8-hydroxy-DPAT (100%) | ChEMBL. | 7562940 |
| MED (functional) | = 5 mg kg-1 | Minimum effective antagonist dose administered subcutaneously | ChEMBL. | 7562940 |
| MED (functional) | > 10 mg kg-1 | Minimum effective agonist dose administered subcutaneously | ChEMBL. | 7562940 |
| Ratio (functional) | > 2 | Ratio of MED (agonist) to that of MED (antagonist) values. | ChEMBL. | 7562940 |
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: CHEMBL337279
- PubChem: 10023444
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.