Detailed information for compound 235768

Basic information

Technical information
  • TDR Targets ID: 235768
  • Name: 6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-d imethylhexanoic acid
  • MW: 393.475 | Formula: C24H27NO4
  • H donors: 1 H acceptors: 3 LogP: 5.59 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1cc(OCCCCC(C(=O)O)(C)C)nc2c1cccc2
  • InChi: 1S/C24H27NO4/c1-24(2,23(26)27)13-6-7-14-29-22-16-20(17-9-8-10-18(15-17)28-3)19-11-4-5-12-21(19)25-22/h4-5,8-12,15-16H,6-7,13-14H2,1-3H3,(H,26,27)
  • InChiKey: MMNQOHFBTATYNR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[[4-(3-methoxyphenyl)-2-quinolyl]oxy]-2,2-dimethyl-hexanoic acid
  • 6-[[4-(3-methoxyphenyl)-2-quinolyl]oxy]-2,2-dimethylhexanoic acid
  • 6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethyl-hexanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens leukotriene B4 receptor Starlite/ChEMBL References

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
Trypanosoma cruzi monoglyceride lipase, putative 0.0069 0.641 1
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.641 0.5
Plasmodium vivax PST-A protein 0.0069 0.641 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0069 0.641 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0012 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0069 0.641 0.5
Plasmodium falciparum lysophospholipase, putative 0.0069 0.641 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.01 1 1
Plasmodium falciparum esterase, putative 0.0069 0.641 1
Mycobacterium ulcerans lysophospholipase 0.0069 0.641 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.01 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0069 0.641 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.01 1 1
Mycobacterium ulcerans hypothetical protein 0.0069 0.641 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.01 1 1
Plasmodium falciparum lysophospholipase, putative 0.0069 0.641 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0069 0.641 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.01 1 1
Plasmodium falciparum lysophospholipase, putative 0.0069 0.641 1
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0012 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0069 0.641 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0069 0.641 1
Schistosoma mansoni amidase 0.01 1 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0069 0.641 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0069 0.641 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.641 0.5
Leishmania major monoglyceride lipase, putative 0.0069 0.641 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0069 0.641 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0069 0.641 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0069 0.641 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.01 1 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0069 0.641 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 300 nM Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes ChEMBL. 1333011
IC50 (binding) = 300 nM Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes ChEMBL. 1333011

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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