Detailed information for compound 1556696

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 616.701 | Formula: C28H48N4O11
  • H donors: 8 H acceptors: 8 LogP: -1.52 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCCCCCCCCCCN[C@@H]([C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CN)C(=O)O
  • InChi: 1S/C28H48N4O11/c1-2-3-4-5-6-7-8-9-10-11-13-30-18(26(38)39)23(43-27-22(37)19(34)16(15-29)41-27)24-20(35)21(36)25(42-24)32-14-12-17(33)31-28(32)40/h12,14,16,18-25,27,30,34-37H,2-11,13,15,29H2,1H3,(H,38,39)(H,31,33,40)/t16-,18+,19-,20+,21-,22-,23+,24+,25-,27+/m1/s1
  • InChiKey: GVTGDBTYJPVPID-AVJIWAAKSA-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
Bacillus subtilis (strain 168) 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
Chlamydia trachomatis 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
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
Mycobacterium ulcerans undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe Phospho-N-acetylmuramoyl-pentapeptide-transferase   324 aa 295 aa 28.8 %
Mycobacterium leprae PROBABLE UNDECAPAPRENYL-PHOSPHATE ALPHA-N-ACETYLGLUCOSAMINYLTRANSFERASE RFE (UDP-GlcNAc TRANSFERASE) Phospho-N-acetylmuramoyl-pentapeptide-transferase   324 aa 295 aa 28.5 %
Trypanosoma brucei gambiense UDP-N-acetylglucosamine--dolichyl-phosphate n- acetylglucosaminephosphotransferase, putative Phospho-N-acetylmuramoyl-pentapeptide-transferase   324 aa 323 aa 20.7 %
Mycobacterium tuberculosis Probable undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe (UDP-GlcNAc transferase) Phospho-N-acetylmuramoyl-pentapeptide-transferase   324 aa 296 aa 29.4 %
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate Phospho-N-acetylmuramoyl-pentapeptide-transferase   324 aa 284 aa 25.0 %
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate Phospho-N-acetylmuramoyl-pentapeptide-transferase   324 aa 284 aa 25.0 %
Plasmodium knowlesi UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative Phospho-N-acetylmuramoyl-pentapeptide-transferase   324 aa 306 aa 22.9 %
Trichomonas vaginalis glucosaminephosphotransferase, putative Phospho-N-acetylmuramoyl-pentapeptide-transferase   324 aa 284 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0038 0.0134 0.5
Loa Loa (eye worm) hypothetical protein 0.0136 0.1268 1
Schistosoma mansoni cathepsin D (A01 family) 0.0161 0.1553 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0134 0.1058
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0038 0.0134 0.5
Toxoplasma gondii aspartyl protease ASP1 0.0136 0.1268 1
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0038 0.0134 0.5
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0136 0.1268 1
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0038 0.0134 0.0518
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0136 0.1268 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0072 0.057
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0038 0.0134 0.5
Loa Loa (eye worm) aspartyl protease 6 0.0032 0.0072 0.057
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0038 0.0134 0.0518
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0136 0.1268 1
Plasmodium falciparum plasmepsin IV 0.0136 0.1268 1
Brugia malayi hypothetical protein 0.0032 0.0072 0.5383
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0038 0.0134 0.0419
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0341 0.3616 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0136 0.1268 0.8078
Loa Loa (eye worm) hypothetical protein 0.0032 0.0072 0.057
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0039 0.015 0.014
Plasmodium falciparum plasmepsin II 0.0136 0.1268 1
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0038 0.0134 0.0518
Brugia malayi aspartic protease BmAsp-1, identical 0.0032 0.0072 0.5383
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0896 1 0.5
Brugia malayi hypothetical protein 0.0032 0.0072 0.5383
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0038 0.0134 0.5
Onchocerca volvulus 0.0038 0.0134 1
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0038 0.0134 1
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0896 1 0.5
Brugia malayi Eukaryotic aspartyl protease family protein 0.0032 0.0072 0.5383
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0039 0.015 0.014
Plasmodium falciparum plasmepsin VI 0.0136 0.1268 1
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0032 0.0072 0.057
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0038 0.0134 0.5
Brugia malayi aspartic protease BmAsp-2, identical 0.0032 0.0072 0.5383
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0896 1 1
Plasmodium vivax plasmepsin IV, putative 0.0136 0.1268 1
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0341 0.3616 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0161 0.1553 1
Plasmodium vivax aspartyl proteinase, putative 0.0136 0.1268 1
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0136 0.1268 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0136 0.1268 1
Plasmodium falciparum plasmepsin I 0.0136 0.1268 1
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0038 0.0134 0.0419
Brugia malayi Pepsin A precursor 0.0032 0.0072 0.5383

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 uM Inhibition of purified Bacillus subtilis MraY assessed as incorporation of MurNAc-[14C]pentapeptide into lipid 1 after 30 mins ChEMBL. 24900205

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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