Detailed information for compound 256334

Basic information

Technical information
  • TDR Targets ID: 256334
  • Name: 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylin dol-6-yl]oxypentanoic acid
  • MW: 394.464 | Formula: C23H26N2O4
  • H donors: 2 H acceptors: 3 LogP: 2.99 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)Cc1c(C)n(c2c1ccc(c2)OCCCCC(=O)O)Cc1ccccc1
  • InChi: 1S/C23H26N2O4/c1-16-20(14-22(24)26)19-11-10-18(29-12-6-5-9-23(27)28)13-21(19)25(16)15-17-7-3-2-4-8-17/h2-4,7-8,10-11,13H,5-6,9,12,14-15H2,1H3,(H2,24,26)(H,27,28)
  • InChiKey: KEUNUQNROWFWRY-UHFFFAOYSA-N  

Network

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Synonyms

  • 5-[3-(2-amino-2-oxo-ethyl)-1-benzyl-2-methyl-indol-6-yl]oxypentanoic acid
  • 5-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-6-indolyl]oxy]pentanoic acid
  • 5-[3-(2-azanyl-2-oxo-ethyl)-2-methyl-1-(phenylmethyl)indol-6-yl]oxypentanoic acid
  • 5-[3-(2-amino-2-keto-ethyl)-1-benzyl-2-methyl-indol-6-yl]oxyvaleric acid
  • 5-[3-(2-amino-2-oxoethyl)-2-methyl-1-(phenylmethyl)indol-6-yl]oxypentanoic acid
  • 5-[3-(2-amino-2-oxo-ethyl)-2-methyl-1-(phenylmethyl)indol-6-yl]oxypentanoic acid
  • 5-[[3-(2-amino-2-oxoethyl)-2-methyl-1-(phenylmethyl)-6-indolyl]oxy]pentanoic acid
  • 5-[3-(2-amino-2-keto-ethyl)-1-(benzyl)-2-methyl-indol-6-yl]oxyvaleric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phospholipase A2, group IIA (platelets, synovial fluid) 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Phospholipase A2 family protein phospholipase A2, group IIA (platelets, synovial fluid) 144 aa 125 aa 28.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0285 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0285 1 1
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0285 1 0.5
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0285 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0285 1 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0285 1 1
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0285 1 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0285 1 0.5
Onchocerca volvulus Phospholipase A2 homolog 0.0111 0 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0285 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0285 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0285 1 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0285 1 1
Onchocerca volvulus Phospholipase A2 homolog 0.0111 0 0.5
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0285 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0285 1 0.5
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0285 1 1
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0285 1 0.5
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0285 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0285 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0285 1 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0285 1 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0285 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0285 1 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0285 1 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0285 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0285 1 1
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0186 0.4344 0.8832
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0285 1 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0285 1 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0285 1 0.5
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0196 0.4919 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0285 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0285 1 1
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0285 1 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0285 1 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0196 0.4919 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0285 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0285 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0285 1 1
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0285 1 0.5
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0186 0.4344 0.8832
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0285 1 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.4344 0.8832

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.96 uM Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay ChEMBL. 8978843
IC50 (binding) = 7.96 uM Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay ChEMBL. 8978843
Mole fraction (functional) = 6.5 Mole fraction is the IC50 concentration divided by total lipid concentration ChEMBL. 8978843
Mole fraction (functional) = 6.5 Mole fraction is the IC50 concentration divided by total lipid concentration ChEMBL. 8978843

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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