Detailed information for compound 83110

Basic information

Technical information
  • TDR Targets ID: 83110
  • Name: (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyph enyl)propanoyl]amino]-5-[6-hydroxyhexyl(methy l)amino]-5-oxopentanoic acid
  • MW: 545.52 | Formula: C23H36N3O10P
  • H donors: 6 H acceptors: 9 LogP: -0.62 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 3
  • SMILES: OCCCCCCN(C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C)CCC(=O)O)C
  • InChi: 1S/C23H36N3O10P/c1-16(28)24-20(15-17-7-9-18(10-8-17)36-37(33,34)35)22(31)25-19(11-12-21(29)30)23(32)26(2)13-5-3-4-6-14-27/h7-10,19-20,27H,3-6,11-15H2,1-2H3,(H,24,28)(H,25,31)(H,29,30)(H2,33,34,35)/t19-,20-/m0/s1
  • InChiKey: CIYDRBBPYYTJKD-PMACEKPBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[6-hydroxyhexyl(methyl)amino]-5-oxo-pentanoic acid
  • (4S)-4-[[(2S)-2-acetamido-1-oxo-3-(4-phosphonooxyphenyl)propyl]amino]-5-[6-hydroxyhexyl(methyl)amino]-5-oxopentanoic acid
  • (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[6-hydroxyhexyl(methyl)amino]-5-keto-valeric acid
  • (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(6-hydroxyhexyl-methylamino)-5-oxopentanoic acid
  • (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(6-hydroxyhexyl-methyl-amino)-5-oxo-pentanoic acid
  • (4S)-4-[[(2S)-2-acetamido-1-oxo-3-(4-phosphonooxyphenyl)propyl]amino]-5-(6-hydroxyhexyl-methylamino)-5-oxopentanoic acid
  • (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(6-hydroxyhexyl-methyl-amino)-5-keto-valeric acid

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
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.0053 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0059 0.0053 1
Onchocerca volvulus 0.017 0.2755 0.2717
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0186 0.3142 1
Onchocerca volvulus 0.0134 0.188 0.1837
Loa Loa (eye worm) hypothetical protein 0.017 0.2755 0.3155
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0411 0.8618 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0059 0.0053 0.5
Brugia malayi hypothetical protein 0.017 0.2755 0.3155
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.0053 0.5
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0186 0.3142 1
Leishmania major sterol 24-c-methyltransferase, putative 0.0186 0.3142 1
Leishmania major sterol 24-c-methyltransferase, putative 0.0186 0.3142 1
Brugia malayi S-adenosyl-methionine cycloartenol-C24-methyltransferase 0.0091 0.0823 0.0899
Trypanosoma brucei Sterol methyltransferase, putative 0.0186 0.3142 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0059 0.0053 0.5
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0186 0.3142 1
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0186 0.3142 1
Trypanosoma brucei Emopamil binding protein, putative 0.0134 0.188 0.4171
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0059 0.0053 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.0823 0.0899
Brugia malayi Pre-SET motif family protein 0.0411 0.8618 1
Trichomonas vaginalis set domain proteins, putative 0.0467 1 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0059 0.0053 0.5
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0186 0.3142 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.0053 0.5
Plasmodium vivax SET domain protein, putative 0.0059 0.0053 0.5

Activities

Activity type Activity value Assay description Source Reference
Ratio (binding) = 6.4 Binding affinity against c-Src tyrosine kinase SH2 domain expressed as ratio of IC50 of test compound over IC50 of AcYEEIE ChEMBL. 9599239

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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