Detailed information for compound 353166

Basic information

Technical information
  • TDR Targets ID: 353166
  • Name: 1-(3,4-dichlorophenyl)-2-piperidin-1-ylpentan -1-one
  • MW: 314.25 | Formula: C16H21Cl2NO
  • H donors: 0 H acceptors: 1 LogP: 5.06 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(C(=O)c1ccc(c(c1)Cl)Cl)N1CCCCC1
  • InChi: 1S/C16H21Cl2NO/c1-2-6-15(19-9-4-3-5-10-19)16(20)12-7-8-13(17)14(18)11-12/h7-8,11,15H,2-6,9-10H2,1H3
  • InChiKey: OVEGFFRUJIZDSI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(3,4-dichlorophenyl)-2-(1-piperidyl)pentan-1-one
  • 1-(3,4-dichlorophenyl)-2-(1-piperidyl)-1-pentanone
  • 1-(3,4-dichlorophenyl)-2-piperidin-1-yl-pentan-1-one
  • 1-(3,4-dichlorophenyl)-2-piperidino-pentan-1-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 4 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 3 Starlite/ChEMBL References
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus granulosus serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent noradrenaline transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) serotonin transporter b Get druggable targets OG5_128364 All targets in OG5_128364
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128364 All targets in OG5_128364
Echinococcus multilocularis serotonin transporter Get druggable targets OG5_128364 All targets in OG5_128364
Treponema pallidum sodium- and chloride- dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum Sodium-dependent dopamine transporter, putative Get druggable targets OG5_128364 All targets in OG5_128364
Onchocerca volvulus Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128364 All targets in OG5_128364
Loa Loa (eye worm) solute carrier family 6 member 4 Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni norepinephrine/norepinephrine transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum IPR000175,Sodium:neurotransmitter symporter,domain-containing Get druggable targets OG5_128364 All targets in OG5_128364
Schistosoma japonicum ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative Get druggable targets OG5_128364 All targets in OG5_128364
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 3 620 aa 579 aa 33.2 %
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 4 630 aa 574 aa 31.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum sodium- and chloride- dependent transporter 0.0292 0.5 0.5
Onchocerca volvulus 0.0292 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 0.5 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0292 0.5 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0292 0.5 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0292 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 0.5 0.5
Echinococcus multilocularis serotonin transporter 0.0292 0.5 0.5
Echinococcus granulosus serotonin transporter 0.0292 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 0.5 0.5
Loa Loa (eye worm) serotonin transporter b 0.0292 0.5 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0292 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 666 nM Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells ChEMBL. 16480278
IC50 (functional) = 666 nM Inhibition of [3H] dopamine uptake into human DAT expressed in HEK293 cells ChEMBL. 16480278
IC50 (functional) = 800 nM Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells ChEMBL. 16480278
IC50 (functional) = 800 nM Inhibition of [3H] norepinephrine uptake into human NET expressed in HEK293 cells ChEMBL. 16480278
IC50 (functional) > 10000 nM Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells ChEMBL. 16480278
IC50 (functional) > 10000 nM Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells ChEMBL. 16480278
Ki (binding) = 144 nM Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells ChEMBL. 16480278
Ki (binding) = 144 nM Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells ChEMBL. 16480278
Ki (binding) = 2350 nM Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells ChEMBL. 16480278
Ki (binding) = 2350 nM Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells ChEMBL. 16480278
Ki (binding) = 2460 nM Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells ChEMBL. 16480278
Ki (binding) = 2460 nM Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells ChEMBL. 16480278

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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