Detailed information for compound 439442

Basic information

Technical information
  • TDR Targets ID: 439442
  • Name: 1-[4-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)pyrr olidin-3-yl]oxyphenyl]imidazole
  • MW: 363.41 | Formula: C21H21N3O3
  • H donors: 0 H acceptors: 1 LogP: 3.18 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1Oc2c(O1)cc(cc2)CN1CC[C@H](C1)Oc1ccc(cc1)n1cncc1
  • InChi: 1S/C21H21N3O3/c1-6-20-21(26-15-25-20)11-16(1)12-23-9-7-19(13-23)27-18-4-2-17(3-5-18)24-10-8-22-14-24/h1-6,8,10-11,14,19H,7,9,12-13,15H2/t19-/m1/s1
  • InChiKey: WZGVPRAMPUCENN-LJQANCHMSA-N  

Network

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Synonyms

  • 1-[4-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-pyrrolidinyl]oxy]phenyl]imidazole
  • 1-[4-[(3R)-1-piperonylpyrrolidin-3-yl]oxyphenyl]imidazole

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
Echinococcus multilocularis aldo keto reductase 0.0454 0.2024 1
Echinococcus multilocularis aldo keto reductase 0.0454 0.2024 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0454 0.2024 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0454 0.2024 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0454 0.2024 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0454 0.2024 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0454 0.2024 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0454 0.2024 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0454 0.2024 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0454 0.2024 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0454 0.2024 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0454 0.2024 0.5
Onchocerca volvulus 0.0973 1 1
Toxoplasma gondii aldose reductase, putative 0.0454 0.2024 0.5
Echinococcus granulosus aldo keto reductase 0.0454 0.2024 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0454 0.2024 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0454 0.2024 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0454 0.2024 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0454 0.2024 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0454 0.2024 1
Entamoeba histolytica aldose reductase, putative 0.0454 0.2024 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0454 0.2024 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0454 0.2024 1
Echinococcus granulosus aldo keto reductase 0.0454 0.2024 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0792 0.7228 0.6524
Trichomonas vaginalis aldo-keto reductase, putative 0.0454 0.2024 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0454 0.2024 1
Mycobacterium ulcerans oxidoreductase 0.0454 0.2024 0.5
Entamoeba histolytica aldose reductase, putative 0.0454 0.2024 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0454 0.2024 0.5
Entamoeba histolytica aldose reductase, putative 0.0454 0.2024 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0454 0.2024 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0454 0.2024 0.5
Loa Loa (eye worm) acyl-CoA desaturase 0.0792 0.7228 1
Echinococcus multilocularis aldo keto reductase 0.0454 0.2024 1
Echinococcus granulosus hypothetical protein 0.0454 0.2024 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0454 0.2024 1
Schistosoma mansoni pol-related 0.0454 0.2024 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0454 0.2024 0.5
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0792 0.7228 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0454 0.2024 1
Schistosoma mansoni aldo-keto reductase 0.0454 0.2024 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0454 0.2024 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0792 0.7228 0.6524
Trichomonas vaginalis aldo-keto reductase, putative 0.0454 0.2024 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0454 0.2024 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0454 0.2024 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0454 0.2024 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0454 0.2024 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0454 0.2024 1
Echinococcus multilocularis aldo keto reductase 0.0454 0.2024 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0454 0.2024 1
Leishmania major fatty-acid desaturase, putative 0.0973 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0454 0.2024 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0454 0.2024 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0454 0.2024 1
Onchocerca volvulus 0.0973 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0454 0.2024 1
Giardia lamblia Aldose reductase 0.0454 0.2024 0.5
Brugia malayi acyl-CoA desaturase 0.0792 0.7228 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0454 0.2024 0.5
Schistosoma mansoni aldo-keto reductase 0.0454 0.2024 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0454 0.2024 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0454 0.2024 1
Trypanosoma brucei fatty acid desaturase, putative 0.0973 1 1
Echinococcus granulosus aldo keto reductase 0.0454 0.2024 1
Plasmodium falciparum stearoyl-CoA desaturase 0.0792 0.7228 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0973 1 1
Giardia lamblia Aldose reductase 0.0454 0.2024 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of tetracycline-induced iNOS expressed in SF9 cells ChEMBL. 17368901
IC50 (binding) 0 Inhibition of tetracycline-induced iNOS expressed in SF9 cells ChEMBL. 17368901
IC50 (functional) > 10000 nM Inhibition of nitric oxide formation in human A172 cells ChEMBL. 17368901
Ratio IC50 (binding) 0 Selectivity for iNOS over nNOS in tetracycline-induced system ChEMBL. 17368901
Ratio IC50 (binding) 0 Selectivity for iNOS over eNOS in tetracycline-induced system ChEMBL. 17368901

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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