Detailed information for compound 173847
Basic information
Technical information
- TDR Targets ID: 173847
- Name: 1-[4-(4-fluorophenyl)butyl]-4-(2-methoxypheny l)piperazine
- MW: 342.45 | Formula: C21H27FN2O
-
H donors: 0
H acceptors: 0
LogP: 4.6
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccccc1N1CCN(CC1)CCCCc1ccc(cc1)F
- InChi: 1S/C21H27FN2O/c1-25-21-8-3-2-7-20(21)24-16-14-23(15-17-24)13-5-4-6-18-9-11-19(22)12-10-18/h2-3,7-12H,4-6,13-17H2,1H3
- InChiKey: OHHOLPBLYOJVEF-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 | Dopamine D2 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 |
|---|---|---|---|---|
| Toxoplasma gondii | NEK kinase | 0.0789 | 1 | 0.5 |
| Plasmodium falciparum | NIMA related kinase 4 | 0.0789 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0153 | 0 | 0.5 |
| Leishmania major | protein kinase, putative | 0.0789 | 1 | 0.5 |
| Trypanosoma cruzi | Serine/threonine-protein kinase NEK16, putative | 0.0789 | 1 | 1 |
| Trypanosoma cruzi | NIMA-related kinase, putative | 0.0789 | 1 | 1 |
| Plasmodium vivax | serine/threonine-protein kinase NEK4, putative | 0.0789 | 1 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0789 | 1 | 0.5 |
| Echinococcus granulosus | serine:threonine protein kinase Nek1 | 0.0769 | 0.9685 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0789 | 1 | 1 |
| Trypanosoma brucei | NIMA-related protein kinase | 0.0789 | 1 | 0.5 |
| Leishmania major | serine/threonine-protein kinase, putative | 0.0789 | 1 | 0.5 |
| Echinococcus multilocularis | serine:threonine protein kinase Nek1 | 0.0769 | 0.9685 | 1 |
| Trypanosoma cruzi | Serine/threonine-protein kinase NEK11, putative | 0.0789 | 1 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0789 | 1 | 0.5 |
| Trypanosoma cruzi | Serine/threonine-protein kinase NEK11, putative | 0.0789 | 1 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0789 | 1 | 0.5 |
| Plasmodium falciparum | NIMA related kinase 2 | 0.0789 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0153 | 0 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0789 | 1 | 0.5 |
| Toxoplasma gondii | NEK kinase | 0.0789 | 1 | 0.5 |
| Trypanosoma brucei | Serine/threonine-protein kinase NEK11, putative | 0.0789 | 1 | 0.5 |
| Trypanosoma brucei | Serine/threonine-protein kinase NEK16, putative | 0.0789 | 1 | 0.5 |
| Giardia lamblia | Kinase, NEK | 0.0789 | 1 | 0.5 |
| Plasmodium vivax | serine/threonine-protein kinase Nek1, putative | 0.0789 | 1 | 0.5 |
| Leishmania major | protein kinase, putative,serine/threonine-protein kinase Nek1, putative | 0.0789 | 1 | 0.5 |
| Toxoplasma gondii | NEK kinase | 0.0789 | 1 | 0.5 |
| Trichomonas vaginalis | STE family protein kinase | 0.0789 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = -9 | pKi value against rat 5-hydroxytryptamine 1A receptor. | ChEMBL. | 9022796 |
| Ki (binding) | = -8.5 | pKi value against rat Dopamine receptor D2. | ChEMBL. | 9022796 |
| Ki (binding) | = 1.1 nM | Binding affinity was evaluated by determining in vitro displacement of [3H]-8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate. | ChEMBL. | 9022796 |
| Ki (binding) | = 1.1 nM | Binding affinity was evaluated by determining in vitro displacement of [3H]-8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate. | ChEMBL. | 9022796 |
| Ki (binding) | = 3.3 nM | In vitro displacement of [3H]-spiperone from Dopamine receptor D2 binding site in rat striatum. | ChEMBL. | 9022796 |
| Ki (binding) | = 3.3 nM | In vitro displacement of [3H]-spiperone from Dopamine receptor D2 binding site in rat striatum. | ChEMBL. | 9022796 |
| Log Ki (binding) | = 8.5 | pKi value against rat Dopamine receptor D2. | ChEMBL. | 9022796 |
| Log Ki (binding) | = 9 | pKi value against rat 5-hydroxytryptamine 1A receptor. | ChEMBL. | 9022796 |
| logP (ADMET) | = 4.8 | Partition coefficient (logP) | ChEMBL. | 9022796 |
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: CHEMBL105345
- PubChem: 10593421
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.