Detailed information for compound 417553

Basic information

Technical information
  • TDR Targets ID: 417553
  • Name: 3-phenyl-1-[2-(5-piperidin-1-ylpentoxy)phenyl ]propan-1-one
  • MW: 379.535 | Formula: C25H33NO2
  • H donors: 0 H acceptors: 1 LogP: 5.42 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1OCCCCCN1CCCCC1)CCc1ccccc1
  • InChi: 1S/C25H33NO2/c27-24(17-16-22-12-4-1-5-13-22)23-14-6-7-15-25(23)28-21-11-3-10-20-26-18-8-2-9-19-26/h1,4-7,12-15H,2-3,8-11,16-21H2
  • InChiKey: GSVGVGXBHXZVBQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-phenyl-1-[2-[5-(1-piperidyl)pentoxy]phenyl]propan-1-one
  • 3-phenyl-1-[2-[5-(1-piperidyl)pentoxy]phenyl]-1-propanone
  • 3-phenyl-1-[2-(5-piperidinopentoxy)phenyl]propan-1-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATP-binding cassette, sub-family B (MDR/TAP), member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glyco protein 6, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum ATP-binding cassette sub-family B member 5, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis abcb9, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 3, putative Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein 5, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis taga, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania donovani p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) multidrug resistance protein 3 Get druggable targets OG5_126596 All targets in OG5_126596
Chlamydia trachomatis ABC transporter ATP binding protein/permease Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania donovani ATP-binding cassette protein subfamily B, member 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Neospora caninum ATP-binding cassette, sub-family B (MDR/TAP), member 4, related Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania mexicana p-glycoprotein-like protein,ABC transporter-like protein,multidrug resistance protein-like protein Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Bile salt export pump, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania infantum p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium knowlesi multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Brugia malayi multidrug resistance protein 3 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, half transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-2 Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis abcb9, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-1 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette sub family B Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium yoelii multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium berghei multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium vivax multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Cryptosporidium parvum ATP-binding cassette transporter Get druggable targets OG5_126596 All targets in OG5_126596
Neospora caninum hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 3, putative Get druggable targets OG5_126596 All targets in OG5_126596
Brugia malayi ABC transporter family protein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus 5'partial|ATP binding cassette sub family B Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania mexicana p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis abcb9, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Candida albicans potential ABC transporter similar to S. cerevisiae STE6 (YKL209C) involved in peptide pheromone export Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni smdr2 Get druggable targets OG5_126596 All targets in OG5_126596
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, half transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania major p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum ko:K05659 ATP-binding cassette, subfamily B (MDR/TAP), member 4, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-2 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania infantum ATP-binding cassette protein subfamily B, member 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Cryptosporidium hominis ATP-binding cassette protein 3 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania braziliensis p-glycoprotein-like protein,ABC transporter-like protein,multidrug resistance protein-like protein Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-5 Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium falciparum multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis ATP binding cassette sub family B 0.0013 0.0435 0.0435
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0013 0.0443 0.0443
Chlamydia trachomatis dihydrofolate reductase 0.0182 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.007 0.3652 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0013 0.0443 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0443 1
Loa Loa (eye worm) multidrug resistance protein 3 0.0013 0.0443 0.0443
Entamoeba histolytica P-glycoprotein-1 0.0013 0.0443 0.5
Entamoeba histolytica P-glycoprotein-2 0.0013 0.0443 0.5
Trichomonas vaginalis ABC transporter, putative 0.0013 0.0443 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0443 0.0443
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0013 0.0443 1
Schistosoma mansoni smdr2 0.0013 0.0443 0.0443
Entamoeba histolytica P-glycoprotein-5 0.0013 0.0443 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0443 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0182 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0013 0.0443 0.0443
Entamoeba histolytica P-glycoprotein 5, putative 0.0013 0.0443 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0013 0.0443 0.0443
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0013 0.0443 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0013 0.0443 1
Entamoeba histolytica P-glyco protein 6, putative 0.0013 0.0443 0.5
Schistosoma mansoni dihydrofolate reductase 0.0182 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0013 0.0443 0.0443
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0013 0.0435 0.0435
Echinococcus granulosus multidrug resistance protein 1 0.0013 0.0443 0.0443
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0013 0.0443 1
Trichomonas vaginalis taga, putative 0.0013 0.0443 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0013 0.0443 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0443 0.0443
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0013 0.0443 0.0443
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0182 1 0.5
Schistosoma mansoni multidrug resistance protein 0.0013 0.0443 0.0443
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.007 0.3652 1
Echinococcus granulosus multidrug resistance protein 1 0.0013 0.0443 0.0443
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0013 0.0443 0.0443
Entamoeba histolytica P-glycoprotein-2, putative 0.0013 0.0443 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0013 0.0443 1
Echinococcus granulosus dihydrofolate reductase 0.0182 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0013 0.0443 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0013 0.0443 0.0443
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0013 0.0443 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.007 0.3652 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0013 0.0443 1
Loa Loa (eye worm) dihydrofolate reductase 0.0182 1 1
Entamoeba histolytica P-glycoprotein-2 0.0013 0.0443 0.5
Trichomonas vaginalis ABC transporter, putative 0.0013 0.0443 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0013 0.0443 1
Trichomonas vaginalis abcb9, putative 0.0013 0.0443 1
Trichomonas vaginalis abcb9, putative 0.0013 0.0443 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0443 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0443 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.007 0.3652 1
Echinococcus multilocularis multidrug resistance protein 1 0.0009 0.0225 0.0225
Brugia malayi ABC transporter family protein 0.0013 0.0443 0.0443
Echinococcus granulosus multidrug resistance protein 1 0.0009 0.0225 0.0225
Schistosoma mansoni multidrug resistance protein 0.0013 0.0443 0.0443
Echinococcus granulosus multidrug resistance protein 1 0.0013 0.0443 0.0443
Echinococcus multilocularis multidrug resistance protein 1 0.0013 0.0443 0.0443
Trichomonas vaginalis abcb9, putative 0.0013 0.0443 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0435 0.0435
Onchocerca volvulus 0.0013 0.0443 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.007 0.3652 1
Echinococcus multilocularis multidrug resistance protein 1 0.0013 0.0443 0.0443
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0182 1 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0443 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0013 0.0443 1
Brugia malayi multidrug resistance protein 3 0.0013 0.0443 0.0443
Trichomonas vaginalis ABC transporter, putative 0.0013 0.0443 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0013 0.0443 0.0443
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0443 1
Schistosoma mansoni multidrug resistance protein 0.0013 0.0443 0.0443
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0013 0.0443 0.0443
Echinococcus multilocularis dihydrofolate reductase 0.0182 1 1
Brugia malayi Dihydrofolate reductase 0.0182 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0443 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0013 0.0443 1
Trichomonas vaginalis ABC transporter, putative 0.0013 0.0443 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0013 0.0443 0.0443
Echinococcus granulosus multidrug resistance protein 1 0.0009 0.0225 0.0225
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0013 0.0443 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0013 0.0443 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.007 0.3652 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 6.62 SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay. Same assay as CHEMBL914418 ChEMBL. No reference
EC50 (binding) = 0.242 uM Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay ChEMBL. 17352460
EC50 (binding) = 0.242 uM Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay ChEMBL. 17352460

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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