Detailed information for compound 934534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.527 | Formula: C23H34N2O4
  • H donors: 3 H acceptors: 3 LogP: 0.95 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCCCc1ccccc1)C(=O)O)CC
  • InChi: 1S/C23H34N2O4/c1-4-19(5-2)29-21-15-18(23(27)28)14-20(22(21)25-16(3)26)24-13-9-12-17-10-7-6-8-11-17/h6-8,10-11,15,19-22,24H,4-5,9,12-14H2,1-3H3,(H,25,26)(H,27,28)/t20-,21+,22+/m0/s1
  • InChiKey: XSHYAKVACIHYRB-BHDDXSALSA-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 (strain A/USSR/90/1977 H1N1) Neuraminidase Starlite/ChEMBL References
Influenza A virus Neuraminidase Starlite/ChEMBL References
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 braziliensis 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
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Leishmania donovani 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
Loa Loa (eye worm) phosphotyrosine protein phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trypanosoma brucei ubiquitin-protein ligase, 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
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
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Candida albicans 3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene Get druggable targets OG5_127571 All targets in OG5_127571
Onchocerca volvulus Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Neospora caninum Ubiquitin carrier protein (EC 6.3.2.-), related 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
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 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
Cryptosporidium hominis ubiquitin-conjugating enzyme 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
Babesia bovis ubiquitin-conjugating enzyme E2, putative 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
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
Candida albicans C terminus of potential Low molecular weight phosphoTyrosine Phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 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
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 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
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
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 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 cruzi ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Candida albicans ubiquitin-conjugating enzyme Get druggable targets OG5_127739 All targets in OG5_127739
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA Get druggable targets OG5_127571 All targets in OG5_127571
Schistosoma japonicum ko:K10580 ubiquitin-conjugating enzyme E2 N, putative Get druggable targets OG5_127739 All targets in OG5_127739
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein Get druggable targets OG5_127571 All targets in OG5_127571
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 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
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N Get druggable targets OG5_127739 All targets in OG5_127739
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
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
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.0834 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.1167 0.1167
Plasmodium vivax importin-beta 2, putative 0.0033 0.0447 0.4028
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0156 0.4119 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0156 0.4119 0.5
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0046 0.0834 0.6356
Brugia malayi RNA binding protein 0.0073 0.1629 0.1891
Echinococcus multilocularis snurportin 1 0.0353 1 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.0834 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0046 0.0834 0.6356
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.1205 0.2589
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1629 0.1629
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1629 0.1629
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0059 0.1205 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1629 0.1629
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.0834 0.0834
Echinococcus granulosus GTP binding nuclear protein Ran 0.0024 0.0187 0.0187
Schistosoma mansoni hypothetical protein 0.0039 0.0627 0.0627
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0692 0.0692
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0156 0.4119 1
Schistosoma mansoni serine/threonine protein kinase 0.0318 0.8946 0.8946
Brugia malayi TAR-binding protein 0.0073 0.1629 0.1891
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0046 0.0834 0.0834
Brugia malayi Importin beta-1 subunit 0.0033 0.0447 0.0519
Trichomonas vaginalis importin beta-1, putative 0.0027 0.0261 0.0188
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0156 0.4119 0.4119
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.0834 0.1645
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0059 0.1205 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0692 0.0692
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.1629 0.1629
Schistosoma mansoni importin beta-1 0.0033 0.0447 0.0447
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0447 0.256
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.0834 0.1645
Giardia lamblia Kinase, CMGC MAPK 0.0059 0.1205 0.2589
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.0834 0.6356
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1629 0.1629
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0156 0.4119 1
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.1205 0.1205
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0059 0.1205 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.0834 0.0834
Echinococcus granulosus importin subunit beta 1 0.0033 0.0447 0.0447
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.1167 0.1354
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0059 0.1205 1
Echinococcus multilocularis importin subunit beta 1 0.0033 0.0447 0.0447
Loa Loa (eye worm) RNA binding protein 0.0073 0.1629 0.1629
Loa Loa (eye worm) hypothetical protein 0.0033 0.0447 0.0447
Loa Loa (eye worm) hypothetical protein 0.0039 0.0627 0.0627
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0059 0.1205 0.1205
Schistosoma mansoni ran 0.0024 0.0187 0.0187
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.018 0.4838 0.4838
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0156 0.4119 1
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0627 0.0728
Brugia malayi MAP kinase sur-1 0.0059 0.1205 0.1398
Entamoeba histolytica hypothetical protein 0.0041 0.0692 0.1285
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0059 0.1205 1
Entamoeba histolytica hypothetical protein 0.0041 0.0692 0.1285
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0156 0.4119 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0059 0.1205 1
Toxoplasma gondii HEAT repeat-containing protein 0.0033 0.0447 0.256
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.1629 0.1891
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0024 0.0187 0.0217
Brugia malayi hypothetical protein 0.0041 0.0692 0.0803
Loa Loa (eye worm) raf kinase 0.0317 0.89 0.89
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0261 0.0188
Entamoeba histolytica hypothetical protein 0.0041 0.0692 0.1285
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.1205 0.2589
Brugia malayi RNA, U transporter 1 0.0094 0.2268 0.2632
Echinococcus multilocularis mitogen activated protein kinase 0.0059 0.1205 0.1205
Trypanosoma brucei protein kinase, putative 0.0059 0.1205 1
Echinococcus granulosus raf serine:threonine protein kinase 0.0318 0.8946 0.8946
Entamoeba histolytica hypothetical protein 0.0041 0.0692 0.1285
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0353 1 1
Onchocerca volvulus 0.0156 0.4119 0.5
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0046 0.0834 0.0968
Echinococcus multilocularis tar DNA binding protein 0.0073 0.1629 0.1629
Echinococcus multilocularis raf serine:threonine protein kinase 0.0318 0.8946 0.8946
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.0834 0.6356
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0447 0.256
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0046 0.0834 0.0834
Echinococcus multilocularis mitogen activated protein kinase 3 0.0059 0.1205 0.1205
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0046 0.0834 0.0834
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0046 0.0834 0.1645
Schistosoma mansoni hypothetical protein 0.0353 1 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0046 0.0834 0.0968
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0156 0.4119 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0059 0.1205 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0156 0.4119 1
Echinococcus granulosus tar DNA binding protein 0.0073 0.1629 0.1629
Loa Loa (eye worm) TAR-binding protein 0.0073 0.1629 0.1629
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0.0261 0.0726
Echinococcus granulosus mitogen activated protein kinase 3 0.0059 0.1205 0.1205
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0692 0.0692
Loa Loa (eye worm) hypothetical protein 0.0057 0.1167 0.1167
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.1205 0.2589
Brugia malayi Raf kinase 0.0307 0.8615 1
Leishmania major importin beta-1 subunit, putative 0.0027 0.0261 0.0726
Schistosoma mansoni hypothetical protein 0.0041 0.0692 0.0692
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0046 0.0834 0.6356
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0024 0.0187 0.0187
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0024 0.0187 0.0187
Entamoeba histolytica hypothetical protein 0.0027 0.0261 0.0188
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0156 0.4119 0.4782
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0059 0.1205 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0156 0.4119 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1629 0.1629
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0261 0.0188
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.1167 0.1354
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.1205 0.2589
Echinococcus granulosus mitogen activated protein kinase 0.0059 0.1205 0.1205
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0156 0.4119 1
Plasmodium falciparum importin beta, putative 0.0033 0.0447 0.4028
Schistosoma mansoni ran 0.0024 0.0187 0.0187
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0156 0.4119 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.032 uM Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1 ChEMBL. 25255388
IC50 (binding) = 0.081 uM Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase ChEMBL. 25255388
IC50 (binding) = 0.19 uM Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase ChEMBL. 25255388
IC50 (binding) > 5 uM Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2 ChEMBL. 25255388
IC50 (binding) > 5 uM Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase ChEMBL. 25255388

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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