Detailed information for compound 303552

Basic information

Technical information
  • TDR Targets ID: 303552
  • Name: disodium [2-(octanoylamino)-2-(3-propan-2-yls ulfanylphenyl)ethyl] phosphate
  • MW: 461.464 | Formula: C19H30NNa2O5PS
  • H donors: 1 H acceptors: 4 LogP: 3.43 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCC(=O)NC(c1cccc(c1)SC(C)C)COP(=O)([O-])[O-].[Na+].[Na+]
  • InChi: 1S/C19H32NO5PS.2Na/c1-4-5-6-7-8-12-19(21)20-18(14-25-26(22,23)24)16-10-9-11-17(13-16)27-15(2)3;;/h9-11,13,15,18H,4-8,12,14H2,1-3H3,(H,20,21)(H2,22,23,24);;/q;2*+1/p-2
  • InChiKey: FQOYGFQWBBBTEL-UHFFFAOYSA-L  


Substructure search Similarity search

Network

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Synonyms

  • disodium [2-(3-isopropylsulfanylphenyl)-2-(octanoylamino)ethyl] phosphate
  • disodium [2-[3-(isopropylthio)phenyl]-2-(1-oxooctylamino)ethyl] phosphate
  • disodium [2-(caprylylamino)-2-[3-(isopropylthio)phenyl]ethyl] phosphate

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.0709 0.5
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0184 0.3645 0.316
Brugia malayi CXXC zinc finger family protein 0.0031 0.0526 0.0426
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0998 0.0904
Echinococcus granulosus cpg binding protein 0.0033 0.0562 0.0498
Loa Loa (eye worm) hypothetical protein 0.0017 0.0236 0.0131
Loa Loa (eye worm) hypothetical protein 0.0037 0.0646 0.0545
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0526 0.0424
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.0709 0.5
Schistosoma mansoni hypothetical protein 0.0017 0.0236 0.0236
Echinococcus multilocularis GPCR, family 2 0.0017 0.0236 0.017
Toxoplasma gondii fructose-bisphospatase II 0.0494 1 1
Schistosoma mansoni hypothetical protein 0.0017 0.0236 0.0236
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0565 0.0565
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0998 0.0901
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0494 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0565 0.0565
Leishmania major 0.0494 1 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0494 1 1
Schistosoma mansoni hypothetical protein 0.0017 0.0236 0.0236
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0036 0.0623 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0236 0.0133
Trichomonas vaginalis set domain proteins, putative 0.0259 0.5195 1
Brugia malayi Inositol-1 0.004 0.0709 0.0612
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.0709 0.0153
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0036 0.0623 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0236 0.0131
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.0709 0.0646
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0236 0.017
Schistosoma mansoni hypothetical protein 0.0037 0.0646 0.0646
Toxoplasma gondii fructose-bisphospatase I 0.0184 0.3645 0.3265
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0068 0.127 0.127
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0709 0.1317
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0565 0.0501
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0236 0.017
Onchocerca volvulus 0.0259 0.5195 1
Echinococcus multilocularis dnaJ subfamily B 0.0447 0.9032 0.9025
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0236 0.0133
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0565 0.0565
Brugia malayi Pre-SET motif family protein 0.0228 0.4552 0.4495
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0494 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0709 0.1317
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0494 1 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0998 0.0901
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0107 0.0039
Echinococcus granulosus dnaJ subfamily B 0.0447 0.9032 0.9025
Brugia malayi Pre-SET motif family protein 0.0033 0.0565 0.0466
Schistosoma mansoni cpg binding protein 0.0033 0.0562 0.0562
Schistosoma mansoni hypothetical protein 0.0447 0.9032 0.9032
Plasmodium vivax SET domain protein, putative 0.0033 0.0565 0.5
Loa Loa (eye worm) inositol-1 0.004 0.0709 0.0609
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0184 0.3645 0.3265
Onchocerca volvulus 0.0033 0.0565 0.0084
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.0709 0.1317
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0494 1 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.0709 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0228 0.4552 0.4494
Schistosoma mansoni cpg binding protein 0.0031 0.0526 0.0526
Schistosoma mansoni hypothetical protein 0.0017 0.0236 0.0236
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0646 0.0547
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0494 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0565 0.0501
Echinococcus granulosus inositol monophosphatase 1 0.004 0.0709 0.0646
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0184 0.3645 0.316
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0565 0.0501
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0565 0.0565
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0526 0.0462
Schistosoma mansoni cpg binding protein 0.0033 0.0562 0.0562
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0067 0.0067
Loa Loa (eye worm) hypothetical protein 0.0033 0.0565 0.0463
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0236 0.017
Echinococcus granulosus GPCR family 2 0.0017 0.0236 0.017
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0494 1 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0061 0.1125 0.0593
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0236 0.017
Schistosoma mansoni inositol monophosphatase 0.004 0.0709 0.0709
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0998 0.0904
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0184 0.3645 0.316
Schistosoma mansoni inositol monophosphatase 0.004 0.0709 0.0709
Echinococcus multilocularis cpg binding protein 0.0033 0.0562 0.0498
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0107 0.0039

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 0.21 mg kg-1 Inhibition of Tumor necrosis factor alpha production after i.v. dose of 0.01-0.1 mg/10 mL/kg in 6-8 weeks old rats. ChEMBL. 11958990

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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