Detailed information for compound 426483

Basic information

Technical information
  • TDR Targets ID: 426483
  • Name: 1-[(1R,2R)-2-(2,2-diphenylethoxy)cyclohexyl]p yrrolidin-3-one
  • MW: 363.493 | Formula: C24H29NO2
  • H donors: 0 H acceptors: 1 LogP: 4.41 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCN(C1)[C@@H]1CCCC[C@H]1OCC(c1ccccc1)c1ccccc1
  • InChi: 1S/C24H29NO2/c26-21-15-16-25(17-21)23-13-7-8-14-24(23)27-18-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,22-24H,7-8,13-18H2/t23-,24-/m1/s1
  • InChiKey: LDKPWNZVJCBMGW-DNQXCXABSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(1R,2R)-2-(2,2-diphenylethoxy)cyclohexyl]-3-pyrrolidinone
  • 1-[(1R,2R)-2-(2,2-diphenylethoxy)cyclohexyl]-3-pyrrolidone
  • 1-[(1R,2R)-2-[2,2-di(phenyl)ethoxy]cyclohexyl]pyrrolidin-3-one
  • 1-[(1R,2R)-2-[2,2-di(phenyl)ethoxy]cyclohexyl]-3-pyrrolidinone
  • 1-[(1R,2R)-2-[2,2-di(phenyl)ethoxy]cyclohexyl]-3-pyrrolidone

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0033 0.0038 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0033 0.0038 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0033 0.0038 1
Trichomonas vaginalis abcb9, putative 0.0033 0.0038 0.5
Brugia malayi Fibroblast growth factor family protein 0.006 0.2878 0.2851
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0033 0.0038 1
Echinococcus multilocularis multidrug resistance protein 1 0.0033 0.0038 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0033 0.0038 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.2878 0.2878
Loa Loa (eye worm) hypothetical protein 0.0033 0.0038 0.0038
Entamoeba histolytica P-glycoprotein-2 0.0033 0.0038 0.5
Trichomonas vaginalis ABC transporter, putative 0.0033 0.0038 0.5
Entamoeba histolytica P-glycoprotein-5 0.0033 0.0038 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0033 0.0038 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.2878 0.2878
Giardia lamblia Hypothetical protein 0.006 0.2878 0.5
Trichomonas vaginalis ABC transporter, putative 0.0033 0.0038 0.5
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0033 0.0038 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0033 0.0038 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0033 0.0038 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0033 0.0038 0.5
Trichomonas vaginalis ABC transporter, putative 0.0033 0.0038 0.5
Plasmodium vivax multidrug resistance protein 1, putative 0.0033 0.0038 0.5
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0033 0.0038 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0033 0.0038 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0033 0.0038 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0033 0.0038 0.5
Trichomonas vaginalis abcb9, putative 0.0033 0.0038 0.5
Schistosoma mansoni multidrug resistance protein 0.0033 0.0038 0.5
Leishmania major p-glycoprotein 0.0033 0.0038 0.5
Entamoeba histolytica P-glycoprotein-2 0.0033 0.0038 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0038 0.0038
Schistosoma mansoni smdr2 0.0033 0.0038 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0033 0.0038 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0033 0.0038 0.5
Entamoeba histolytica P-glycoprotein 5, putative 0.0033 0.0038 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0033 0.0038 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0033 0.0038 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0033 0.0038 1
Trichomonas vaginalis ABC transporter, putative 0.0033 0.0038 0.5
Schistosoma mansoni multidrug resistance protein 0.0033 0.0038 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0033 0.0038 0.5
Schistosoma mansoni multidrug resistance protein 0.0033 0.0038 0.5
Entamoeba histolytica P-glyco protein 6, putative 0.0033 0.0038 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0033 0.0038 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0033 0.0038 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0033 0.0038 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0033 0.0038 1
Echinococcus granulosus multidrug resistance protein 1 0.0033 0.0038 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0033 0.0038 0.5
Trichomonas vaginalis taga, putative 0.0033 0.0038 0.5
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0033 0.0038 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0033 0.0038 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0033 0.0038 0.5
Loa Loa (eye worm) hypothetical protein 0.0128 1 1
Entamoeba histolytica P-glycoprotein-2, putative 0.0033 0.0038 0.5
Brugia malayi Fibroblast growth factor family protein 0.006 0.2878 0.2851
Echinococcus granulosus multidrug resistance protein 1 0.0033 0.0038 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0033 0.0038 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0033 0.0038 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0033 0.0038 0.5
Onchocerca volvulus 0.0033 0.0038 0.5
Trichomonas vaginalis abcb9, putative 0.0033 0.0038 0.5
Echinococcus multilocularis multidrug resistance protein 1 0.0033 0.0038 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0033 0.0038 0.5
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0033 0.0038 0.0038
Entamoeba histolytica P-glycoprotein-1 0.0033 0.0038 0.5
Loa Loa (eye worm) multidrug resistance protein 3 0.0033 0.0038 0.0038
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0033 0.0038 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0033 0.0038 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0033 0.0038 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0033 0.0038 1
Plasmodium falciparum multidrug resistance protein 1 0.0033 0.0038 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0033 0.0038 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 155 umol/Kg CNS toxicity in iv dosed Sprague-Dawley rat assessed as cumulative convulsion dose ChEMBL. 17506538
ED50 (functional) = 2.5 micromol/kg/min Antiarrhythmic activity in intravenously dosed Sprague-Dawley rat with ischemia-induced arrhythmia ChEMBL. 17506538

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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