Detailed information for compound 1668257

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.382 | Formula: C16H24N4O11
  • H donors: 9 H acceptors: 10 LogP: -4.19 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)NC(=O)N[C@H](C(=O)O)CC(=O)N)C(=O)O)O)O
  • InChi: 1S/C16H24N4O11/c1-5(22)18-11-6(19-16(30)20-7(14(26)27)3-10(17)24)2-9(15(28)29)31-13(11)12(25)8(23)4-21/h2,6-8,11-13,21,23,25H,3-4H2,1H3,(H2,17,24)(H,18,22)(H,26,27)(H,28,29)(H2,19,20,30)/t6-,7-,8+,11+,12+,13+/m0/s1
  • InChiKey: MFKLCGLURUECTR-BSASBJRUSA-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
Influenza A virus Neuraminidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Leishmania donovani ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Brugia malayi ubiquitin conjugating enzyme protein 13 Get druggable targets OG5_127739 All targets in OG5_127739
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Schistosoma japonicum ko:K10580 ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Cryptosporidium hominis ubiquitin-conjugating enzyme Get druggable targets OG5_127739 All targets in OG5_127739
Theileria parva ubiquitin-protein ligase, putative Get druggable targets OG5_127739 All targets in OG5_127739
Candida albicans post-replication repair Get druggable targets OG5_127739 All targets in OG5_127739
Brugia malayi Ubiquitin conjugating enzyme protein 13 Get druggable targets OG5_127739 All targets in OG5_127739
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Candida albicans ubiquitin-conjugating enzyme Get druggable targets OG5_127739 All targets in OG5_127739
Leishmania mexicana ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Candida albicans ubiquitin conjugating enzyme Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma brucei gambiense ubiquitin-conjugating enzyme e2, putative,ubiquitin carrier protein, putative,ubiquitin-protein ligase, putative Get druggable targets OG5_127739 All targets in OG5_127739
Babesia bovis ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Leishmania braziliensis ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N Get druggable targets OG5_127739 All targets in OG5_127739
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Plasmodium berghei ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Cryptosporidium parvum ubiquitin-conjugating enzyme Get druggable targets OG5_127739 All targets in OG5_127739
Plasmodium knowlesi ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma congolense ubiquitin-protein ligase, putative Get druggable targets OG5_127739 All targets in OG5_127739
Entamoeba histolytica ubiquitin-conjugating enzyme family protein Get druggable targets OG5_127739 All targets in OG5_127739
Schistosoma mansoni ubiquitin conjugating enzyme 13 Get druggable targets OG5_127739 All targets in OG5_127739
Leishmania major ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma brucei ubiquitin-protein ligase, putative Get druggable targets OG5_127739 All targets in OG5_127739
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 Get druggable targets OG5_127739 All targets in OG5_127739
Echinococcus granulosus ubiquitin conjugating enzyme E2 N Get druggable targets OG5_127739 All targets in OG5_127739
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 Get druggable targets OG5_127739 All targets in OG5_127739
Neospora caninum Ubiquitin carrier protein (EC 6.3.2.-), related Get druggable targets OG5_127739 All targets in OG5_127739
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
Echinococcus granulosus dna polymerase eta 0.0019 0.2673 0.3016
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0839 0.0434
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.8854 1
Trypanosoma cruzi histone deacetylase, putative 0.0018 0.2464 0.2924
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.2673 1
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0046 0.7631 0.7631
Trypanosoma brucei histone deacetylase 4 0.0018 0.2464 0.2924
Plasmodium vivax histone deacetylase, putative 0.0018 0.2464 0.2924
Trypanosoma cruzi histone deacetylase, putative 0.0018 0.2464 0.2924
Echinococcus granulosus dna polymerase kappa 0.0019 0.2673 0.3016
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0046 0.7631 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.7631 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.4331 0.5481
Brugia malayi histone deacetylase 11 0.0018 0.2464 0.2924
Trichomonas vaginalis histone deacetylase, putative 0.0018 0.2464 0.2835
Plasmodium vivax histone deacetylase 2, putative 0.0018 0.2464 0.2924
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.5621 0.7168
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.2673 0.3209
Toxoplasma gondii histone deacetylase HDAC4 0.0018 0.2464 0.2504
Schistosoma mansoni histone deacetylase 1 2 3 0.0018 0.2464 0.2464
Toxoplasma gondii histone deacetylase HDAC2 0.0018 0.2464 0.2504
Brugia malayi Histone deacetylase family protein 0.0018 0.2464 0.2924
Trypanosoma cruzi histone deacetylase, putative 0.0018 0.2464 0.2924
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.2673 0.3209
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0018 0.2464 0.2835
Entamoeba histolytica hypothetical protein 0.0035 0.5621 0.6109
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.2673 0.5
Brugia malayi Histone deacetylase family protein 0.0018 0.2464 0.2924
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.5621 0.5621
Trypanosoma cruzi histone deacetylase 1, putative 0.0018 0.2464 0.2924
Echinococcus granulosus histone deacetylase 8 0.0018 0.2464 0.2723
Entamoeba histolytica hypothetical protein 0.0035 0.5621 0.6109
Loa Loa (eye worm) histone deacetylase 1 0.0018 0.2464 0.2924
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0046 0.7631 0.8565
Trypanosoma brucei unspecified product 0.0013 0.1618 0.1765
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.2673 0.3209
Giardia lamblia Histone deacetylase 0.0018 0.2464 0.9112
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.2673 0.3209
Schistosoma mansoni histone deacetylase 0.0018 0.2464 0.2464
Schistosoma mansoni cpg binding protein 0.0029 0.4619 0.4619
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.2673 0.3209
Brugia malayi Histone deacetylase 1 0.0018 0.2464 0.2924
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.1618 0.1765
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.7631 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.2673 0.3209
Echinococcus granulosus histone deacetylase 7 0.0018 0.2464 0.2723
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.2673 0.0403
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.2673 0.3016
Brugia malayi hypothetical protein 0.0035 0.5621 0.7246
Entamoeba histolytica hypothetical protein 0.0035 0.5621 0.6109
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.2673 0.3209
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.2673 0.3209
Loa Loa (eye worm) histone deacetylase 7A 0.0018 0.2464 0.2924
Schistosoma mansoni histone deacetylase 4 5 0.0018 0.2464 0.2464
Plasmodium vivax histone deacetylase, putative 0.0018 0.2464 0.2924
Schistosoma mansoni hypothetical protein 0.0035 0.5621 0.5621
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.2673 0.3209
Echinococcus granulosus histone deacetylase 0.0018 0.2464 0.2723
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.2673 0.3123
Echinococcus multilocularis histone deacetylase 6 0.0018 0.2464 0.2723
Echinococcus granulosus histone deacetylase 1 0.0018 0.2464 0.2723
Echinococcus granulosus cpg binding protein 0.0029 0.4619 0.5758
Schistosoma mansoni histone deacetylase 4 5 0.0018 0.2464 0.2464
Loa Loa (eye worm) histone deacetylase 0.0018 0.2464 0.2924
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.2673 0.3209
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0046 0.7631 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.7631 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0018 0.2464 0.2835
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.2673 0.3209
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.2673 0.3209
Trypanosoma brucei histone deacetylase 2 0.0018 0.2464 0.2924
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.2673 0.3209
Echinococcus granulosus histone deacetylase 6 0.0018 0.2464 0.2723
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.2673 0.3209
Leishmania major histone deacetylase, putative 0.0018 0.2464 0.2924
Plasmodium falciparum histone deacetylase 2 0.0018 0.2464 0.2924
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.5621 0.7168
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.2673 0.3016
Schistosoma mansoni histone deacetylase hda2 0.0018 0.2464 0.2464
Plasmodium falciparum histone deacetylase, putative 0.0018 0.2464 0.2924
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0819 0.0671
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.2673 0.2673
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.2673 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.2673 0.3209
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.2673 0.3209
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.7631 1
Schistosoma mansoni cpg binding protein 0.0028 0.4331 0.4331
Trypanosoma brucei histone deacetylase 1 0.0018 0.2464 0.2924
Schistosoma mansoni DNA polymerase eta 0.0019 0.2673 0.2673
Trichomonas vaginalis histone deacetylase, putative 0.0018 0.2464 0.2835
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.7631 1
Entamoeba histolytica hypothetical protein 0.0035 0.5621 0.6109
Leishmania major histone deacetylase, putative 0.0018 0.2464 0.2924
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.2673 0.3209
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.2673 0.3123
Echinococcus multilocularis histone deacetylase 8 0.0018 0.2464 0.2723
Loa Loa (eye worm) hypothetical protein 0.0019 0.2673 0.3209
Toxoplasma gondii histone deacetylase HDAC3 0.0018 0.2464 0.2504
Loa Loa (eye worm) histone deacetylase 3 0.0018 0.2464 0.2924
Trypanosoma cruzi histone deacetylase, putative 0.0018 0.2464 0.2924
Echinococcus multilocularis histone deacetylase 1 0.0018 0.2464 0.2723
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0046 0.7631 1
Trypanosoma brucei unspecified product 0.0019 0.2673 0.3209
Echinococcus multilocularis histone deacetylase 3 0.0018 0.2464 0.2723
Schistosoma mansoni histone deacetylase 0.0018 0.2464 0.2464
Echinococcus multilocularis histone deacetylase 0.0018 0.2464 0.2723
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.7631 1
Trypanosoma cruzi histone deacetylase, putative 0.0018 0.2464 0.2924
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.2673 0.3209
Leishmania major DNA polymerase kappa, putative 0.0019 0.2673 0.3209
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.2673 0.3209
Toxoplasma gondii histone deacetylase HDAC1 0.0018 0.2464 0.2504
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.1618 0.1765
Trypanosoma brucei histone deacetylase 3 0.0018 0.2464 0.2924
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0046 0.7631 1
Echinococcus multilocularis histone deacetylase 7 0.0018 0.2464 0.2723
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.2673 0.5
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0046 0.7631 1
Echinococcus granulosus histone deacetylase 6 0.0018 0.2464 0.2723
Brugia malayi histone deacetylase 1 (HD1) 0.0018 0.2464 0.2924
Trypanosoma cruzi histone deacetylase 1, putative 0.0018 0.2464 0.2924
Trichomonas vaginalis histone deacetylase, putative 0.0018 0.2464 0.2835
Plasmodium vivax histone deacetylase 1, putative 0.0018 0.2464 0.2924
Plasmodium falciparum histone deacetylase 1 0.0018 0.2464 0.2924
Trichomonas vaginalis histone deacetylase, putative 0.0018 0.2464 0.2835
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0839 0.0434
Schistosoma mansoni DNA polymerase IV / kappa 0.0006 0.0329 0.0329
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0018 0.2464 0.2835
Echinococcus multilocularis dna polymerase kappa 0.0019 0.2673 0.3016
Echinococcus multilocularis cpg binding protein 0.0029 0.4619 0.5758
Echinococcus multilocularis histone deacetylase 6 0.0018 0.2464 0.2723
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0531 0.0531
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0839 0.0698
Loa Loa (eye worm) hypothetical protein 0.0018 0.2464 0.2924
Trichomonas vaginalis histone deacetylase, putative 0.0018 0.2464 0.2835
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0046 0.7631 1
Toxoplasma gondii histone deacetylase HDAC5 0.0018 0.2464 0.2504
Giardia lamblia DINP protein human, muc B family 0.0019 0.2673 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.2673 0.3209
Leishmania major DNA polymerase eta, putative 0.0019 0.2673 0.3209
Echinococcus granulosus histone deacetylase 6 0.0018 0.2464 0.2723
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.7631 1
Onchocerca volvulus 0.0028 0.4331 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.7631 1
Leishmania major histone deacetylase, putative 0.0018 0.2464 0.2924
Schistosoma mansoni histone deacetylase hda2 0.0018 0.2464 0.2464
Trichomonas vaginalis histone deacetylase, putative 0.0018 0.2464 0.2835
Brugia malayi histone deacetylase 3 (HD3) 0.0018 0.2464 0.2924
Loa Loa (eye worm) hypothetical protein 0.0018 0.2464 0.2924
Brugia malayi CXXC zinc finger family protein 0.0028 0.4331 0.5481
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0046 0.7631 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.2673 0.3209
Echinococcus granulosus histone deacetylase 3 0.0018 0.2464 0.2723
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.2673 0.2673
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.2673 0.3209
Echinococcus multilocularis dna polymerase eta 0.0019 0.2673 0.3016
Echinococcus multilocularis histone deacetylase 6 0.0018 0.2464 0.2723
Trypanosoma brucei histone deacetylase, putative 0.0018 0.2464 0.2924
Loa Loa (eye worm) histone deacetylase 11 0.0018 0.2464 0.2924
Leishmania major histone deacetylase, putative 0.0018 0.2464 0.2924
Trypanosoma brucei unspecified product 0.0013 0.1618 0.1765
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.2673 0.3209
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.1618 0.1765
Schistosoma mansoni cpg binding protein 0.0029 0.4619 0.4619

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.58 uM Inhibition of Influenza A virus (A/Sydney/5/97(H3N2)) recombinant neuraminidase using 2'-(4- methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate after 1 hr by fluorescence assay ChEMBL. 22795831
IC50 (binding) = 2.72 uM Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) X-31 recombinant neuraminidase using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate after 1 hr by fluorescence assay ChEMBL. 22795831

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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