Detailed information for compound 948745

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.336 | Formula: C17H18N2O4
  • H donors: 3 H acceptors: 3 LogP: -0.67 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@H](C(=O)O)CCC(=O)Nc1ccc(cc1)Oc1ccccc1
  • InChi: 1S/C17H18N2O4/c18-15(17(21)22)10-11-16(20)19-12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h1-9,15H,10-11,18H2,(H,19,20)(H,21,22)/t15-/m0/s1
  • InChiKey: YWTHXARKKQRUCI-HNNXBMFYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase 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
Echinococcus multilocularis 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
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
Echinococcus granulosus leukotriene A 4 hydrolase 0.0279 0.1617 0.1617
Trypanosoma cruzi glycerol uptake protein, putative 0.0155 0 0.5
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0922 1 1
Trypanosoma cruzi GUP1, putative 0.0155 0 0.5
Treponema pallidum alginate O-acetylation protein (algI) 0.0155 0 0.5
Leishmania major glycerol uptake protein, putative 0.0155 0 0.5
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0922 1 0.5
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0922 1 0.5
Leishmania major glycerol uptake protein, putative 0.0155 0 0.5
Entamoeba histolytica vacuolar protein sorting 26 0.0155 0 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0155 0 0.5
Trichomonas vaginalis porcupine, putative 0.0155 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0155 0 0.5
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 0.1617 0.1617
Leishmania major glycerol uptake protein, putative 0.0155 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0155 0 0.5
Trichomonas vaginalis transmembrane protein nessy, putative 0.0155 0 0.5
Entamoeba histolytica hypothetical protein 0.0155 0 0.5
Leishmania major glycerol uptake protein, putative 0.0155 0 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0155 0 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0155 0 0.5
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0922 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0155 0 0.5
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0922 1 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0155 0 0.5
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 0.1617 0.1617
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0922 1 1
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 0.1617 0.1617
Trypanosoma cruzi GUP1, putative 0.0155 0 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0155 0 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0155 0 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0922 1 1
Trypanosoma brucei glycerol uptake protein, putative 0.0155 0 0.5
Leishmania major hypothetical protein, conserved 0.0155 0 0.5
Onchocerca volvulus 0.0155 0 0.5
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0922 1 1
Loa Loa (eye worm) hypothetical protein 0.0767 0.798 0.798
Trichomonas vaginalis conserved hypothetical protein 0.0155 0 0.5
Leishmania major glycerol uptake protein, putative 0.0155 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 19 nM Inhibition of human recombinant LTA4-h by peptidase assay ChEMBL. 18394906
IC50 (functional) = 3300 nM Inhibition of calcium ionophore-induced LTB4 synthesis in human whole blood after 15 mins by ELISA ChEMBL. 18394906

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18394906

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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