Detailed information for compound 1693304

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 876.868 | Formula: C40H48N10O13
  • H donors: 12 H acceptors: 12 LogP: -3.95 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCC(=O)N[C@H](C(=O)N([C@H]([C@@H](C(=O)N/C=C/1\O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)C)C)Cc1ccc(cc1)O
  • InChi: 1S/C40H48N10O13/c1-19(44-39(61)46-27(38(59)60)15-22-17-42-25-7-5-4-6-24(22)25)34(56)48-31(20(2)49(3)36(58)26(45-30(53)16-41)14-21-8-10-23(51)11-9-21)35(57)43-18-28-32(54)33(55)37(63-28)50-13-12-29(52)47-40(50)62/h4-13,17-20,26-27,31-33,37,42,51,54-55H,14-16,41H2,1-3H3,(H,43,57)(H,45,53)(H,48,56)(H,59,60)(H2,44,46,61)(H,47,52,62)/b28-18-/t19-,20-,26-,27-,31-,32+,33+,37+/m0/s1
  • InChiKey: QHGGYOMGXGMBFI-NRAPTNFNSA-N  

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 tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 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 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Trichomonas vaginalis glucosaminephosphotransferase, putative Phospho-N-acetylmuramoyl-pentapeptide-transferase   321 aa 285 aa 23.5 %
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
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0511 1 0.5
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0511 1 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0154 0 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0154 0 0.5
Schistosoma mansoni P2X receptor subunit 0.0154 0 0.5
Schistosoma mansoni P2X receptor subunit 0.0154 0 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0154 0 0.5
Schistosoma mansoni P2X receptor subunit 0.0154 0 0.5
Schistosoma mansoni P2X receptor subunit 0.0154 0 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0154 0 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0154 0 0.5
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0511 1 0.5
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0511 1 0.5
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0511 1 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0154 0 0.5

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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