Detailed information for compound 410592
Basic information
Technical information
- TDR Targets ID: 410592
- Name: 1-phenyl-1-piperidin-2-ylpropan-2-one
- MW: 217.307 | Formula: C14H19NO
-
H donors: 1
H acceptors: 1
LogP: 2.06
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: CC(=O)C(c1ccccc1)C1CCCCN1
- InChi: 1S/C14H19NO/c1-11(16)14(12-7-3-2-4-8-12)13-9-5-6-10-15-13/h2-4,7-8,13-15H,5-6,9-10H2,1H3
- InChiKey: IYNBYQDXVFMDGE-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 1-phenyl-1-(2-piperidyl)propan-2-one
- 1-phenyl-1-(2-piperidinyl)-2-propanone
- 1-phenyl-1-piperidin-2-yl-propan-2-one
- 1-phenyl-1-(2-piperidyl)acetone
- 1-phenyl-1-(2-piperidinyl)propan-2-one
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | solute carrier family 6 (neurotransmitter transporter), member 3 | Starlite/ChEMBL | References |
| Homo sapiens | solute carrier family 6 (neurotransmitter transporter), member 4 | Starlite/ChEMBL | References |
| Homo sapiens | solute carrier family 6 (neurotransmitter transporter), member 2 | 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 | Sodium:neurotransmitter symporter family protein | solute carrier family 6 (neurotransmitter transporter), member 4 | 630 aa | 574 aa | 31.5 % |
| Brugia malayi | Sodium:neurotransmitter symporter family protein | solute carrier family 6 (neurotransmitter transporter), member 2 | 617 aa | 638 aa | 32.5 % |
| Brugia malayi | Sodium:neurotransmitter symporter family protein | solute carrier family 6 (neurotransmitter transporter), member 3 | 620 aa | 579 aa | 33.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | mitochondrial DNA polymerase beta, putative | 0.0924 | 1 | 1 |
| Trypanosoma cruzi | DNA repair and recombination helicase protein PIF7, putative | 0.0813 | 0.8613 | 0.8613 |
| Trypanosoma cruzi | DNA repair and recombination helicase protein PIF7, putative | 0.0813 | 0.8613 | 0.8613 |
| Loa Loa (eye worm) | hypothetical protein | 0.0292 | 0.2043 | 1 |
| Loa Loa (eye worm) | serotonin transporter b | 0.0292 | 0.2043 | 1 |
| Plasmodium vivax | DNA polymerase alpha, putative | 0.0136 | 0.0072 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0486 | 0.4493 | 0.5 |
| Trypanosoma cruzi | DNA repair and recombination helicase protein PIF6, putative | 0.0813 | 0.8613 | 0.8613 |
| Loa Loa (eye worm) | norepinephrine transporter | 0.0292 | 0.2043 | 1 |
| Leishmania major | PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative | 0.0813 | 0.8613 | 0.7737 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0813 | 0.8613 | 0.5 |
| Echinococcus granulosus | serotonin transporter | 0.0292 | 0.2043 | 0.1931 |
| Trypanosoma brucei | mitochondrial DNA polymerase beta-PAK | 0.0437 | 0.3871 | 0.3871 |
| Schistosoma mansoni | hypothetical protein | 0.0813 | 0.8613 | 1 |
| Loa Loa (eye worm) | solute carrier family 6 member 4 | 0.0292 | 0.2043 | 1 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta, putative | 0.0924 | 1 | 1 |
| Trypanosoma brucei | mitochondrial DNA polymerase beta | 0.0924 | 1 | 1 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta-PAK, putative | 0.0437 | 0.3871 | 0.3871 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.0486 | 0.4493 | 0.5 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta-PAK, putative | 0.0158 | 0.0358 | 0.0358 |
| Giardia lamblia | Rrm3p helicase | 0.0813 | 0.8613 | 1 |
| Trypanosoma brucei | DNA repair and recombination helicase protein PIF7 | 0.0813 | 0.8613 | 0.8613 |
| Onchocerca volvulus | 0.0292 | 0.2043 | 1 | |
| Toxoplasma gondii | hypothetical protein | 0.0149 | 0.0241 | 1 |
| Brugia malayi | Sodium:neurotransmitter symporter family protein | 0.0292 | 0.2043 | 1 |
| Entamoeba histolytica | DNA repair and recombination protein, putative | 0.0813 | 0.8613 | 0.5 |
| Entamoeba histolytica | hypothetical protein, conserved | 0.0813 | 0.8613 | 0.5 |
| Trypanosoma brucei | DNA repair and recombination helicase protein PIF6 | 0.0813 | 0.8613 | 0.8613 |
| Echinococcus multilocularis | ATP dependent DNA helicase PIF1 | 0.0813 | 0.8613 | 1 |
| Schistosoma mansoni | sodium/chloride dependent transporter | 0.0292 | 0.2043 | 0.1931 |
| Echinococcus granulosus | ATP dependent DNA helicase PIF1 | 0.0813 | 0.8613 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0292 | 0.2043 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0292 | 0.2043 | 1 |
| Echinococcus multilocularis | serotonin transporter | 0.0292 | 0.2043 | 0.1931 |
| Leishmania major | PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative | 0.0813 | 0.8613 | 0.7737 |
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.0292 | 0.2043 | 0.5 |
| Schistosoma mansoni | norepinephrine/norepinephrine transporter | 0.0292 | 0.2043 | 0.1931 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 190 nM | Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells | ChEMBL. | 17228864 |
| IC50 (binding) | = 190 nM | Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells | ChEMBL. | 17228864 |
| IC50 (binding) | = 220 nM | Inhibition of [3H]NE uptake into human NET expressing HEK293 cells | ChEMBL. | 17228864 |
| IC50 (binding) | = 220 nM | Inhibition of [3H]NE uptake into human NET expressing HEK293 cells | ChEMBL. | 17228864 |
| IC50 (binding) | > 9700 nM | Inhibition of [3H]5HT uptake into human SERT expressing HEK293 cells | ChEMBL. | 17228864 |
| IC50 (binding) | > 9700 nM | Inhibition of [3H]5HT uptake into human SERT expressing HEK293 cells | ChEMBL. | 17228864 |
| Ki (binding) | = 370 nM | Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells | ChEMBL. | 17228864 |
| Ki (binding) | = 370 nM | Displacement of [125I]RTI-55 from human DAT expressing HEK293 cells | ChEMBL. | 17228864 |
| Ki (binding) | = 2700 nM | Displacement of [125I]RTI-55 from human NET expressing HEK293 cells | ChEMBL. | 17228864 |
| Ki (binding) | = 2700 nM | Displacement of [125I]RTI-55 from human NET expressing HEK293 cells | ChEMBL. | 17228864 |
| Ki (binding) | = 7800 nM | Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells | ChEMBL. | 17228864 |
| Ki (binding) | = 7800 nM | Displacement of [125I]RTI-55 from human SERT expressing HEK293 cells | ChEMBL. | 17228864 |
| Ratio Ki (binding) | = 1.2 | Selectivity for human DAT over human NET in radio ligand uptake assay | ChEMBL. | 17228864 |
| Ratio Ki (binding) | = 7.3 | Selectivity for human DAT over human NET in radio ligand binding assay | ChEMBL. | 17228864 |
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: CHEMBL219540
- PubChem: 16102777
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.