Detailed information for compound 219566
Basic information
Technical information
- Name: Unnamed compound
- MW: 415.367 | Formula: C22H27BrN2O
-
H donors: 1
H acceptors: 1
LogP: 4.44
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: O[C@H](Cc1ccc(cc1)Br)CN1CCC2(CC1)CN(c1c2cccc1)C
- InChi: 1S/C22H27BrN2O/c1-24-16-22(20-4-2-3-5-21(20)24)10-12-25(13-11-22)15-19(26)14-17-6-8-18(23)9-7-17/h2-9,19,26H,10-16H2,1H3/t19-/m1/s1
- InChiKey: DOOSVCDCTYOKQL-LJQANCHMSA-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 |
|---|---|---|---|
| Homo sapiens | sigma non-opioid intracellular receptor 1 | Starlite/ChEMBL | References |
| Homo sapiens | solute carrier family 18 (vesicular acetylcholine transporter), member 3 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | Abnormal catecholamine distribution protein 1 | solute carrier family 18 (vesicular acetylcholine transporter), member 3 | 532 aa | 504 aa | 34.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0445 | 0.6861 | 0.6779 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0054 | 0.0319 | 0.0098 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0073 | 0.0635 | 0.0635 |
| Brugia malayi | vesicular acetylcholine transporter unc-17 | 0.0267 | 0.3887 | 0.3887 |
| Brugia malayi | MH2 domain containing protein | 0.0255 | 0.368 | 0.368 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0255 | 0.368 | 0.3515 |
| Echinococcus granulosus | geminin | 0.0535 | 0.8376 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0106 | 0.1198 | 0.0969 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0054 | 0.0319 | 1 |
| Brugia malayi | isocitrate dehydrogenase | 0.005 | 0.0254 | 0.0254 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0255 | 0.368 | 0.3515 |
| Onchocerca volvulus | 0.0632 | 1 | 1 | |
| Brugia malayi | Isocitrate dehydrogenase | 0.005 | 0.0254 | 0.0254 |
| Loa Loa (eye worm) | hypothetical protein | 0.0073 | 0.0635 | 0.0391 |
| Schistosoma mansoni | hypothetical protein | 0.0535 | 0.8376 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0227 | 0.3223 | 0.3046 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0106 | 0.1198 | 0.0969 |
| Trypanosoma cruzi | C-8 sterol isomerase, putative | 0.0445 | 0.6861 | 1 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.0054 | 0.0319 | 1 |
| Brugia malayi | ERG2 and Sigma1 receptor like protein | 0.0445 | 0.6861 | 0.6861 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0054 | 0.0319 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0073 | 0.0635 | 0.0469 |
| Echinococcus multilocularis | vesicular acetylcholine transporter | 0.0267 | 0.3887 | 0.4474 |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.005 | 0.0254 | 0.5 |
| Echinococcus granulosus | vesicular acetylcholine transporter | 0.0267 | 0.3887 | 0.4474 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0106 | 0.1198 | 0.1198 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.0054 | 0.0319 | 0.0098 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0106 | 0.1198 | 0.1198 |
| Leishmania major | hypothetical protein, conserved | 0.0054 | 0.0319 | 0.0098 |
| Loa Loa (eye worm) | vesicular acetylcholine transporter unc-17 | 0.0267 | 0.3887 | 0.3728 |
| Schistosoma mansoni | vesicular acetylcholine transporter | 0.0267 | 0.3887 | 0.4474 |
| Trypanosoma brucei | C-8 sterol isomerase, putative | 0.0445 | 0.6861 | 1 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.0054 | 0.0319 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 0.0319 | 0.0066 |
| Brugia malayi | hypothetical protein | 0.0054 | 0.0319 | 0.0319 |
| Leishmania major | C-8 sterol isomerase-like protein | 0.0445 | 0.6861 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0054 | 0.0319 | 0.0098 |
| Schistosoma mansoni | hypothetical protein | 0.0535 | 0.8376 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0632 | 1 | 1 |
| Echinococcus multilocularis | geminin | 0.0535 | 0.8376 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 22.9 nM | Sigma 2 binding assay was done rat liver membrane,by labelling the binding site with [3H]-DTG (DuPont-NEN) in the presence of [3H]-(+)-pentazocine (100 nM) | ChEMBL. | 9397171 |
| Ki (binding) | = 191 nM | Sigma-1 binding assay was done in guinea pig membranes by labelling the binding site with [3H]-(+)-pentazocine | ChEMBL. | 9397171 |
| Ki (binding) | = 191 nM | Sigma-1 binding assay was done in guinea pig membranes by labelling the binding site with [3H]-(+)-pentazocine | ChEMBL. | 9397171 |
| Ki (binding) | = 420 nM | Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles | ChEMBL. | 9397171 |
| Ki (binding) | = 420 nM | Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles | ChEMBL. | 9397171 |
| Ki (binding) | > 1000 nM | In vitro binding affinity for D2/D3 receptors in rat striatal homogenates by [125I]-NCQ298 displacement. | ChEMBL. | 9397171 |
| Log Ki (binding) | = 2.62 | Displacement of [3H]vesamicol from VAChT receptor in torpedo electrical organ synaptic vesicle | ChEMBL. | 18324757 |
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: CHEMBL338140
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.