Detailed information for compound 278400

Basic information

Technical information
  • TDR Targets ID: 278400
  • Name: 5-benzyl-2-(2-pyrrolidin-1-ylethoxy)-1,3-oxaz ole
  • MW: 272.342 | Formula: C16H20N2O2
  • H donors: 0 H acceptors: 1 LogP: 3.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)Cc1cnc(o1)OCCN1CCCC1
  • InChi: 1S/C16H20N2O2/c1-2-6-14(7-3-1)12-15-13-17-16(20-15)19-11-10-18-8-4-5-9-18/h1-3,6-7,13H,4-5,8-12H2
  • InChiKey: WNDICOXKIDFTDP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-benzyl-2-(2-pyrrolidin-1-ylethoxy)oxazole
  • 5-benzyl-2-[2-(1-pyrrolidinyl)ethoxy]oxazole
  • 5-(phenylmethyl)-2-(2-pyrrolidin-1-ylethoxy)-1,3-oxazole
  • 5-benzyl-2-(2-pyrrolidinoethoxy)oxazole
  • 5-(phenylmethyl)-2-(2-pyrrolidin-1-ylethoxy)oxazole
  • 5-(phenylmethyl)-2-(2-1-pyrrolidinylethoxy)oxazole
  • 5-(benzyl)-2-(2-pyrrolidin-1-ylethoxy)oxazole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens leukotriene A4 hydrolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538
Echinococcus granulosus leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma japonicum ko:K01254 leukotriene-A4 hydrolase [EC3.3.2.6], putative Get druggable targets OG5_129538 All targets in OG5_129538
Loa Loa (eye worm) leukotriene A4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538
Echinococcus multilocularis leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 leukotriene A4 hydrolase 611 aa 508 aa 22.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii flavodoxin domain-containing protein 0.0227 0.1841 0.5
Echinococcus granulosus methionine synthase reductase 0.0283 0.3805 0.0224
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0406 0.8159 0.8159
Brugia malayi FAD binding domain containing protein 0.0458 1 1
Loa Loa (eye worm) hypothetical protein 0.0458 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0458 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0458 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0458 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0458 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0458 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0175 0 0.5
Treponema pallidum flavodoxin 0.0175 0 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0458 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0458 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0458 1 1
Chlamydia trachomatis sulfite reductase 0.0283 0.3805 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0458 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0227 0.1841 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0231 0.1964 0.0151
Entamoeba histolytica type A flavoprotein, putative 0.0175 0 0.5
Trypanosoma cruzi p450 reductase, putative 0.0458 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0458 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0406 0.8159 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0458 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0175 0 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0458 1 1
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 0.3663 0.3663
Echinococcus multilocularis methionine synthase reductase 0.0283 0.3805 0.0224
Giardia lamblia Hypothetical protein 0.0406 0.8159 0.5
Leishmania major p450 reductase, putative 0.0458 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0175 0 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0458 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0283 0.3805 0.3805
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0283 0.3805 0.2407
Leishmania major cytochrome P450 reductase, putative 0.0406 0.8159 0.8159
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0458 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0458 1 1
Brugia malayi FAD binding domain containing protein 0.0283 0.3805 0.3805
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0458 1 0.5
Plasmodium vivax flavodoxin domain containing protein 0.0406 0.8159 0.8159
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 0.3663 0.2233
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0458 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0458 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0175 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 3 uM Inhibitory activity was determined against Leukotriene A4 hydrolase ChEMBL. 10691697
IC50 (binding) > 3 uM Inhibitory activity was determined against Leukotriene A4 hydrolase ChEMBL. 10691697

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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