Detailed information for compound 1828867

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 513.54 | Formula: C26H31N3O8
  • H donors: 6 H acceptors: 7 LogP: 2.72 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCC(C(=O)Nc1cc(ccc1OCC(=O)O)NC(=O)[C@@H](NC(=O)/C=C/c1ccc(c(c1)O)O)C)CC
  • InChi: 1S/C26H31N3O8/c1-4-17(5-2)26(36)29-19-13-18(8-10-22(19)37-14-24(33)34)28-25(35)15(3)27-23(32)11-7-16-6-9-20(30)21(31)12-16/h6-13,15,17,30-31H,4-5,14H2,1-3H3,(H,27,32)(H,28,35)(H,29,36)(H,33,34)/b11-7+/t15-/m0/s1
  • InChiKey: AEFKZBYKQCXPEM-USYSOWRXSA-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
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 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
Neospora caninum Ubiquitin carrier protein (EC 6.3.2.-), related 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 mexicana 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
Plasmodium knowlesi 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
Plasmodium berghei ubiquitin-conjugating enzyme E2 N, 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
Theileria parva ubiquitin-protein ligase, putative 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
Trypanosoma cruzi 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
Candida albicans post-replication repair 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
Trypanosoma congolense 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
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
Cryptosporidium parvum ubiquitin-conjugating enzyme 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
Candida albicans ubiquitin conjugating enzyme 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
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 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
Leishmania infantum ubiquitin-conjugating enzyme e2, 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
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 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 hominis ubiquitin-conjugating enzyme 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
Schistosoma mansoni ubiquitin conjugating enzyme 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
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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0916 0.0916
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.6498 0.6498
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.005 1 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.902 0.902
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0046 0.902 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0046 0.902 0.8921
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.902 0.8921
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.4418 0.4418
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.005 1 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0046 0.902 0.8921
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.005 1 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0046 0.902 0.8921
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.3713 0.3713
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.005 1 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.005 1 1
Giardia lamblia GTOR 0.005 1 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.5501 0.5501
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.4418 0.4418
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.4499 0.4499
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.902 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.7204 0.7204
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.005 1 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.005 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.3702 0.3702
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.7204 0.7204
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.3713 0.3713
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0916 0.0916
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.005 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.005 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0916 0.0916
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.005 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.6498 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0042 0.8002 0.8002
Trypanosoma cruzi target of rapamycin kinase 3 0.004 0.7215 0.6934
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.005 1 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.902 0.8921
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.902 0.8921
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0046 0.902 0.8921
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.3702 0.3702
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.4499 0.4499
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.3713 0.3713
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.902 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.6498 0.6498
Loa Loa (eye worm) phosphatidylinositol 3 0.005 1 1
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0046 0.902 0.8921
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.5205 0.5205
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0021 0.201 0.1204
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.3702 0.3702
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0916 0.0916
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.6498 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.0916 0.0916
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0046 0.902 0.8921
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.6498 0.6498
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.005 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.6498 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.005 1 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.004 0.7215 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.6498 0.6498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.7204 0.7204
Trypanosoma brucei target of rapamycin kinase 3, putative 0.004 0.7215 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.005 1 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.902 0.902
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.4499 0.4499
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.3713 0.3713
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.7204 0.7204
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.7204 0.7204
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0046 0.902 0.8921
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.902 0.8921
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0023 0.2796 0.207

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.9 uM Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay ChEMBL. 24262883
IC50 (binding) = 16.1 uM Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay ChEMBL. 24262883
Ki (binding) = 9.5 uM Non competitive inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by Lineweaver-Burk plot analysis ChEMBL. 24262883

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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