Detailed information for compound 165535

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 663.906 | Formula: C35H70NO8P
  • H donors: 3 H acceptors: 5 LogP: 11.14 Rotable bonds: 37
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCCCC(=O)OCC(NC(=O)CCCCCCCCCCCCC)COP(=O)(OCCO)O
  • InChi: 1S/C35H70NO8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)42-31-33(32-44-45(40,41)43-30-29-37)36-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h33,37H,3-32H2,1-2H3,(H,36,38)(H,40,41)
  • InChiKey: NYXBLMUEANZOES-UHFFFAOYSA-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
Sus scrofa Phospholipase A2 group 1B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Phospholipase A2 homolog Get druggable targets OG5_134661 All targets in OG5_134661
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134661 All targets in OG5_134661
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum hypothetical protein Phospholipase A2 group 1B   146 aa 149 aa 22.8 %
Trichomonas vaginalis conserved hypothetical protein Phospholipase A2 group 1B   146 aa 134 aa 19.4 %
Trypanosoma congolense hypothetical protein, conserved Phospholipase A2 group 1B   146 aa 177 aa 22.0 %
Loa Loa (eye worm) hypothetical protein Phospholipase A2 group 1B   146 aa 136 aa 33.8 %
Onchocerca volvulus Phospholipase A2 group 1B   146 aa 133 aa 30.8 %
Brugia malayi Phospholipase A2 family protein Phospholipase A2 group 1B   146 aa 135 aa 32.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 0.1099 0.1431
Schistosoma mansoni ap endonuclease 0.002 0.0135 0.0442
Brugia malayi intermediate filament protein 0.0027 0.0272 0.0362
Schistosoma mansoni lamin 0.0027 0.0272 0.0889
Brugia malayi hypothetical protein 0.003 0.0322 0.0434
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0704 0.0992
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0157 0.2782 0.2765
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0704 0.2297
Trichomonas vaginalis conserved hypothetical protein 0.0367 0.6874 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0272 0.0248
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0322 0.0276
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 0.1099 0.3589
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.007 0.1099 0.3589
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0322 1
Echinococcus multilocularis lamin 0.0027 0.0272 0.0889
Plasmodium falciparum macrophage migration inhibitory factor 0.0367 0.6874 1
Echinococcus granulosus geminin 0.0171 0.3063 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.1899 0.1879
Schistosoma mansoni lamin 0.0027 0.0272 0.0889
Loa Loa (eye worm) macrophage migration inhibitory factor 0.0367 0.6874 0.6866
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0322 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0704 0.2297
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.0367 0.6874 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0704 0.2297
Plasmodium vivax macrophage migration inhibitory factor, putative 0.0367 0.6874 1
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.1099 0.3589
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0322 0.0276
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.0367 0.6874 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 0.1099 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0272 0.0248
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.1099 1
Giardia lamblia Macrophage migration inhibitory factor 0.0367 0.6874 1
Echinococcus multilocularis musashi 0.0027 0.0272 0.0889
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0135 0.0442
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0322 0.0276
Leishmania major hypothetical protein, conserved 0.003 0.0322 0.0276
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0135 0.5
Brugia malayi Phospholipase A2 family protein 0.0111 0.1899 0.2737
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0704 0.0681
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0704 0.2297
Echinococcus granulosus lamin 0.0027 0.0272 0.0889
Brugia malayi hypothetical protein 0.0019 0.0115 0.0132
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0135 0.0111
Loa Loa (eye worm) hypothetical protein 0.003 0.0322 0.0298
Schistosoma mansoni intermediate filament proteins 0.0027 0.0272 0.0889
Schistosoma mansoni ap endonuclease 0.002 0.0135 0.0442
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0135 0.0162
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0322 0.0276
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0135 0.0442
Echinococcus multilocularis lamin dm0 0.0027 0.0272 0.0889
Onchocerca volvulus Phospholipase A2 homolog 0.0111 0.1899 0.1672
Leishmania major macrophage migration inhibitory factor-like protein 0.0367 0.6874 1
Leishmania major macrophage migration inhibitory factor-like protein 0.0367 0.6874 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.1099 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0272 0.0362
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0704 0.2297
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.1099 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0157 0.2782 0.2765
Onchocerca volvulus Phospholipase A2 homolog 0.0528 1 1
Echinococcus multilocularis geminin 0.0171 0.3063 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0704 0.2297
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.0367 0.6874 1
Schistosoma mansoni hypothetical protein 0.0171 0.3063 1
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.1099 0.3589
Loa Loa (eye worm) hypothetical protein 0.0027 0.0272 0.0248
Echinococcus granulosus lamin dm0 0.0027 0.0272 0.0889
Toxoplasma gondii aldehyde dehydrogenase 0.007 0.1099 0.1431
Schistosoma mansoni hypothetical protein 0.0171 0.3063 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0704 0.2297
Echinococcus granulosus intermediate filament protein 0.0027 0.0272 0.0889
Loa Loa (eye worm) hypothetical protein 0.0027 0.0262 0.0239
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0322 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0135 0.5
Brugia malayi Bm-MIF-1, identical 0.0367 0.6874 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.03 uM In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by monomeric substrate assay ChEMBL. 1501221
IC50 (binding) = 0.03 uM In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by monomeric substrate assay ChEMBL. 1501221
IC50 (binding) = 3.5 uM In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by Deoxycholate-phospholipid mixed micelle assay ChEMBL. 1501221
IC50 (binding) = 3.5 uM In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by Deoxycholate-phospholipid mixed micelle assay ChEMBL. 1501221

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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