Detailed information for compound 1655432

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 727.722 | Formula: C32H41N9O11
  • H donors: 10 H acceptors: 10 LogP: -4.53 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)N[C@H](C(=O)N[C@H]([C@@H](N(C(=O)[C@@H](N)C)C)C)C(=O)N/C=C/1\O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)C
  • InChi: 1S/C32H41N9O11/c1-14(33)28(47)40(4)16(3)23(27(46)35-13-21-24(43)25(44)29(52-21)41-10-9-22(42)38-32(41)51)39-26(45)15(2)36-31(50)37-20(30(48)49)11-17-12-34-19-8-6-5-7-18(17)19/h5-10,12-16,20,23-25,29,34,43-44H,11,33H2,1-4H3,(H,35,46)(H,39,45)(H,48,49)(H2,36,37,50)(H,38,42,51)/b21-13-/t14-,15-,16-,20-,23+,24+,25+,29+/m0/s1
  • InChiKey: OOMGUJKOXVKRQJ-RNRIYRNDSA-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
Staphylococcus aureus Phospho-N-acetylmuramoyl-pentapeptide-transferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX Get druggable targets OG5_131597 All targets in OG5_131597
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) Get druggable targets OG5_131597 All targets in OG5_131597
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase Get druggable targets OG5_131597 All targets in OG5_131597
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase Get druggable targets OG5_131597 All targets in OG5_131597
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase Get druggable targets OG5_131597 All targets in OG5_131597
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX Get druggable targets OG5_131597 All targets in OG5_131597
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis glucosaminephosphotransferase, putative Phospho-N-acetylmuramoyl-pentapeptide-transferase   321 aa 285 aa 23.5 %
Mycobacterium tuberculosis Probable undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe (UDP-GlcNAc transferase) Phospho-N-acetylmuramoyl-pentapeptide-transferase   321 aa 320 aa 28.1 %
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate Phospho-N-acetylmuramoyl-pentapeptide-transferase   321 aa 284 aa 23.2 %
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate Phospho-N-acetylmuramoyl-pentapeptide-transferase   321 aa 284 aa 22.9 %
Mycobacterium ulcerans undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe Phospho-N-acetylmuramoyl-pentapeptide-transferase   321 aa 323 aa 27.6 %
Mycobacterium leprae PROBABLE UNDECAPAPRENYL-PHOSPHATE ALPHA-N-ACETYLGLUCOSAMINYLTRANSFERASE RFE (UDP-GlcNAc TRANSFERASE) Phospho-N-acetylmuramoyl-pentapeptide-transferase   321 aa 321 aa 26.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.006 0.0382 0.0382
Echinococcus multilocularis roundabout 2 0.0067 0.0439 0.0121
Loa Loa (eye worm) hypothetical protein 0.0056 0.035 0.035
Schistosoma mansoni cell adhesion molecule 0.006 0.0382 0.0382
Plasmodium vivax formin 2, putative 0.0116 0.0868 1
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0056 0.035 0.003
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0995 0.8511 0.8462
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.0444 0.0444
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0116 0.0868 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0053 0.0322 0.0322
Trichomonas vaginalis pten, drome, putative 0.0116 0.0868 1
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0116 0.0868 1
Leishmania major protein kinase, putative 0.0067 0.0444 0.1815
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0056 0.035 0.035
Echinococcus granulosus twitchin 0.0065 0.0429 0.0111
Echinococcus multilocularis cyclin g associated kinase 0.1166 1 1
Echinococcus granulosus dual specificity protein kinase clk2 0.0067 0.0444 0.0127
Echinococcus multilocularis neuroglian 0.006 0.0378 0.0058
Plasmodium falciparum protein serine/threonine kinase-1 0.0067 0.0444 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.0868 0.0868
Trypanosoma cruzi tyrosine phosphatase, putative 0.0116 0.0868 1
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0067 0.0444 1
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0056 0.035 0.003
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0511 0.4305 0.5
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0056 0.035 0.035
Loa Loa (eye worm) hypothetical protein 0.0053 0.0322 0.0322
Loa Loa (eye worm) hypothetical protein 0.0061 0.0393 0.0393
Echinococcus multilocularis dual specificity protein kinase clk2 0.0067 0.0444 0.0127
Loa Loa (eye worm) hypothetical protein 0.0053 0.0322 0.0322
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0019 0.0027 0.0027
Echinococcus granulosus roundabout 2 0.0067 0.0439 0.0121
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.006 0.0382 0.0063
Brugia malayi Protein kinase domain containing protein 0.0067 0.0444 0.0444
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0511 0.4305 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0322 0.0322
Schistosoma mansoni tensin 0.0116 0.0868 0.0868
Trypanosoma cruzi tyrosine phosphatase isoform, putative 0.0116 0.0868 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0067 0.0444 0.1815
Onchocerca volvulus 0.0056 0.035 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0053 0.0322 0.0322
Loa Loa (eye worm) hypothetical protein 0.0067 0.0439 0.0439
Schistosoma mansoni pten 0.0116 0.0868 0.0868
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0067 0.0444 0.1815
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0511 0.4305 0.5
Echinococcus multilocularis phosphatase and tensin 0.0116 0.0868 0.0564
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0053 0.0322 0.0322
Echinococcus granulosus neuroglian 0.006 0.0378 0.0058
Loa Loa (eye worm) NAK/GAK protein kinase 0.1166 1 1
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0511 0.4305 0.5
Echinococcus granulosus hypothetical protein 0.0061 0.0393 0.0074
Schistosoma mansoni serine/threonine protein kinase 0.1166 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.0444 0.0444
Schistosoma mansoni vesicular amine transporter 0.0053 0.0322 0.0322
Echinococcus granulosus cyclin g associated kinase 0.1166 1 1
Brugia malayi daf-18 protein 0.0116 0.0868 0.0868
Loa Loa (eye worm) hypothetical protein 0.0067 0.0439 0.0439
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0067 0.0444 0.1815
Brugia malayi hypothetical protein 0.0053 0.0322 0.0322
Schistosoma mansoni nephrin 0.006 0.0378 0.0378
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0056 0.035 0.035
Trichomonas vaginalis CMGC family protein kinase 0.0067 0.0444 0.1815
Plasmodium vivax serine/threonine kinase-1, putative 0.0067 0.0444 0.1815
Giardia lamblia Kinase, CMGC CLK 0.0067 0.0444 1
Loa Loa (eye worm) hypothetical protein 0.1044 0.8941 0.8941
Echinococcus granulosus phosphatase and tensin 0.0116 0.0868 0.0564
Loa Loa (eye worm) hypothetical protein 0.0053 0.0322 0.0322
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0511 0.4305 0.5
Leishmania major protein kinase, putative 0.0067 0.0444 0.1815
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0067 0.0444 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0322 0.0322
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0067 0.0444 1
Brugia malayi Fibronectin type III domain containing protein 0.0053 0.0322 0.0322
Entamoeba histolytica phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative 0.0116 0.0868 1
Echinococcus multilocularis 0.0061 0.0393 0.0074
Loa Loa (eye worm) hypothetical protein 0.0053 0.0322 0.0322
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0067 0.0444 0.0444
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0067 0.0444 0.1815
Schistosoma mansoni tyrosine kinase 0.002 0.0031 0.0031
Brugia malayi Immunoglobulin I-set domain containing protein 0.0066 0.0437 0.0437
Leishmania major tyrosine phosphatase isoform, putative 0.0116 0.0868 1
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0511 0.4305 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0066 0.0437 0.0437
Entamoeba histolytica hypothetical protein 0.0116 0.0868 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4000 nM Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to 4 hrs by fluorometric assay ChEMBL. 22677318

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

No literature references available for this target.

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