Detailed information for compound 1766967
Basic information
Technical information
- Name: Unnamed compound
- MW: 230.281 | Formula: C14H15FN2
-
H donors: 2
H acceptors: 0
LogP: 2.29
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc2c(c1)c(C1=CCNCC1)c([nH]2)C
- InChi: 1S/C14H15FN2/c1-9-14(10-4-6-16-7-5-10)12-8-11(15)2-3-13(12)17-9/h2-4,8,16-17H,5-7H2,1H3
- InChiKey: UQLMPELWUKMDTO-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin 1b (5-HT1b) receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin transporter | Starlite/ChEMBL | References |
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 7, adenylate cyclase-coupled | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin 1a (5-HT1a) receptor | Starlite/ChEMBL | References |
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled | Starlite/ChEMBL | References |
| Homo sapiens | 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled | 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 | fructose-2,6-bisphosphatase GpmB | 0.1116 | 0.5512 | 0.5 |
| Echinococcus multilocularis | 6 phosphofructo 2 kinase:fructose 2 | 0.1891 | 1 | 1 |
| Trypanosoma brucei | 6-phosphofructo-2-kinase 2 | 0.186 | 0.9815 | 0.9706 |
| Trypanosoma cruzi | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.1891 | 1 | 1 |
| Onchocerca volvulus | 0.1891 | 1 | 0.5 | |
| Echinococcus granulosus | biogenic amine 5HT receptor | 0.0472 | 0.178 | 0.178 |
| Echinococcus multilocularis | biogenic amine (5HT) receptor | 0.0472 | 0.178 | 0.178 |
| Giardia lamblia | Hypothetical protein | 0.1116 | 0.5512 | 0.5 |
| Schistosoma mansoni | 6-phosphofructokinase | 0.1891 | 1 | 1 |
| Leishmania major | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.186 | 0.9815 | 0.9706 |
| Loa Loa (eye worm) | hypothetical protein | 0.0374 | 0.1216 | 0.1216 |
| Schistosoma mansoni | biogenic amine (5HT) receptor | 0.0472 | 0.178 | 0.178 |
| Echinococcus granulosus | tm gpcr rhodopsin | 0.1017 | 0.4938 | 0.4938 |
| Trypanosoma cruzi | 6-phosphofructo-2-kinase 1 | 0.186 | 0.9815 | 0.9706 |
| Loa Loa (eye worm) | hypothetical protein | 0.0374 | 0.1216 | 0.1216 |
| Echinococcus multilocularis | tm gpcr rhodopsin gpcr rhodopsin superfamily | 0.1017 | 0.4938 | 0.4938 |
| Schistosoma mansoni | biogenic amine (octopamine/dopamine) receptor | 0.0374 | 0.1216 | 0.1216 |
| Trypanosoma cruzi | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.1891 | 1 | 1 |
| Giardia lamblia | Hypothetical protein | 0.1116 | 0.5512 | 0.5 |
| Trypanosoma brucei | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.1891 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1891 | 1 | 1 |
| Trypanosoma cruzi | 6-phosphofructo-2-kinase 1 | 0.186 | 0.9815 | 0.9706 |
| Loa Loa (eye worm) | hypothetical protein | 0.1084 | 0.5327 | 0.5327 |
| Brugia malayi | Serotonin receptor | 0.0573 | 0.2365 | 1 |
| Leishmania major | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.1891 | 1 | 1 |
| Entamoeba histolytica | phosphoglycerate mutase family protein, putative | 0.1116 | 0.5512 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.186 | 0.9815 | 0.9815 |
| Mycobacterium ulcerans | hypothetical protein | 0.1116 | 0.5512 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | = 100 % | Agonist activity at human 5HT6 receptor expressed in BHK cells assessed as stimulation of cAMP production after 45 minutes relative to control | ChEMBL. | 23542166 |
| EC50 (binding) | = 5.3 nM | Agonist activity at human 5HT6 receptor expressed in BHK cells assessed as stimulation of cAMP production after 45 minutes | ChEMBL. | 23542166 |
| IC50 (binding) | Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor | ChEMBL. | 23542166 | |
| IC50 (binding) | = 30 nM | Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes after 1 hr by liquid scintillation counting analysis | ChEMBL. | 23542166 |
| IC50 (binding) | = 200 nM | Displacement of [125I]-iodocyanopindolol from rat 5HT1B receptor | ChEMBL. | 23542166 |
| IC50 (binding) | = 700 nM | Displacement of [3H]-mesulergine from human 5HT2C receptor | ChEMBL. | 23542166 |
| IC50 (binding) | = 950 nM | Displacement of [3H]-ketanserin from human 5HT2A receptor | ChEMBL. | 23542166 |
| IC50 (binding) | > 1000 nM | Displacement of [3H]-8-OH-DPAT from rat 5HT1A receptor | ChEMBL. | 23542166 |
| IC50 (binding) | = 1900 nM | Displacement of [3H]-5-HT from rat SERT | ChEMBL. | 23542166 |
| IC50 (binding) | = 3100 nM | Displacement of [3H]LSD from human 5HT7 receptor | ChEMBL. | 23542166 |
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: CHEMBL2376483
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.