Detailed information for compound 262351
Basic information
Technical information
- Name: Unnamed compound
- MW: 310.365 | Formula: C19H19FN2O
-
H donors: 1
H acceptors: 1
LogP: 3.56
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: N#Cc1cc(cc(c1)F)OC(c1ccccc1)C1CCNCC1
- InChi: 1S/C19H19FN2O/c20-17-10-14(13-21)11-18(12-17)23-19(15-4-2-1-3-5-15)16-6-8-22-9-7-16/h1-5,10-12,16,19,22H,6-9H2
- InChiKey: QWSZHSIZDKBUPA-UHFFFAOYSA-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 | Serotonin 2a (5-HT2a) receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin 1a (5-HT1a) receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin 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 | 0.0435 | 1 | 1 |
| Echinococcus multilocularis | serotonin receptor | 0.0153 | 0.0412 | 0.0412 |
| Loa Loa (eye worm) | hypothetical protein | 0.0435 | 1 | 1 |
| Echinococcus multilocularis | peroxidasin | 0.0435 | 1 | 1 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.0435 | 1 | 1 |
| Echinococcus multilocularis | serotonin receptor | 0.0153 | 0.0412 | 0.0412 |
| Loa Loa (eye worm) | hypothetical protein | 0.0435 | 1 | 1 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0435 | 1 | 1 |
| Echinococcus granulosus | peroxidasin | 0.0435 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0435 | 1 | 1 |
| Schistosoma mansoni | biogenic amine (5HT) receptor | 0.0153 | 0.0412 | 0.0412 |
| Loa Loa (eye worm) | hypothetical protein | 0.0435 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0435 | 1 | 1 |
| Giardia lamblia | High cysteine protein | 0.0141 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0435 | 1 | 1 |
| Schistosoma mansoni | peroxidasin | 0.0435 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0435 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0435 | 1 | 1 |
| Onchocerca volvulus | 0.0435 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0435 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0435 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0435 | 1 | 1 |
| Onchocerca volvulus | Peroxidase homolog | 0.0435 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0435 | 1 | 1 |
| Onchocerca volvulus | 0.0435 | 1 | 1 | |
| Brugia malayi | Animal haem peroxidase family protein | 0.0435 | 1 | 1 |
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.0435 | 1 | 1 |
| Brugia malayi | Blistered cuticle protein 3 | 0.0435 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0435 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0435 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0153 | 0.0412 | 0.0412 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0435 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0435 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0435 | 1 | 1 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0435 | 1 | 1 |
| Onchocerca volvulus | 0.0435 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0153 | 0.0412 | 0.0412 |
| Schistosoma mansoni | peroxidasin | 0.0435 | 1 | 1 |
| Onchocerca volvulus | Peroxidase homolog | 0.0435 | 1 | 1 |
| Toxoplasma gondii | EGF family domain-containing protein | 0.0141 | 0 | 0.5 |
| Brugia malayi | Peroxidasin | 0.0435 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0435 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0435 | 1 | 1 |
| Onchocerca volvulus | Dual oxidase homolog | 0.0435 | 1 | 1 |
| Echinococcus granulosus | biogenic amine 5HT receptor | 0.0153 | 0.0412 | 0.0412 |
| Loa Loa (eye worm) | hypothetical protein | 0.0435 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0435 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | > 1000 nM | Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]-8-OH-DPAT from rat hippocampus membranes | ChEMBL. | 14640559 |
| IC50 (binding) | > 1000 nM | Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes | ChEMBL. | 14640559 |
| IC50 (binding) | > 1000 nM | Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]-8-OH-DPAT from rat hippocampus membranes | ChEMBL. | 14640559 |
| IC50 (binding) | > 1000 nM | Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes | ChEMBL. | 14640559 |
| Ki (binding) | = 2.6 nM | Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]-paroxetine in male wistar rats | ChEMBL. | 14640559 |
| Ki (binding) | = 2.6 nM | Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]-paroxetine in male wistar rats | ChEMBL. | 14640559 |
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: CHEMBL356849
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.