Detailed information for compound 505894

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.36 | Formula: C15H24N2O8
  • H donors: 6 H acceptors: 7 LogP: -1.46 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H]([C@H](CNC(=O)C(C)C)O)O)C(=O)O
  • InChi: 1S/C15H24N2O8/c1-6(2)14(22)16-5-9(20)12(21)13-11(17-7(3)18)8(19)4-10(25-13)15(23)24/h4,6,8-9,11-13,19-21H,5H2,1-3H3,(H,16,22)(H,17,18)(H,23,24)/t8-,9-,11+,12-,13+/m0/s1
  • InChiKey: RMOJLBRGFJSLTK-UIEBZREJSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.1595 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0176 0.5223 0.5223
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.1595 0.1595
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0723 0.0572
Echinococcus multilocularis muscleblind protein 1 0.0161 0.4743 0.4743
Trichomonas vaginalis maltase-glucoamylase, putative 0.0039 0.0723 0.0572
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0239 0.7302 0.7302
Brugia malayi hypothetical protein 0.0036 0.0632 0.0632
Echinococcus granulosus neutral alpha glucosidase AB 0.0039 0.0723 0.0723
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0102 0.2793 1
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.2793 1
Schistosoma mansoni hypothetical protein 0.0037 0.065 0.065
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0321 1 1
Giardia lamblia Kinase, PLK 0.0102 0.2793 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0039 0.0723 0.0723
Echinococcus granulosus expressed protein 0.0036 0.0626 0.0626
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0723 0.0572
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0321 1 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0321 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0723 0.0572
Loa Loa (eye worm) hypothetical protein 0.0161 0.4743 0.4743
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.2793 0.2793
Onchocerca volvulus Serine\/threonine kinase homolog 0.0102 0.2793 0.004
Schistosoma mansoni hypothetical protein 0.0183 0.5455 0.5455
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.1595 0.5
Echinococcus multilocularis geminin 0.0183 0.5455 0.5455
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.2793 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0039 0.0723 0.0354
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0723 0.0572
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0321 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0723 0.0572
Brugia malayi Glycosyl hydrolases family 31 protein 0.0039 0.0723 0.0723
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0102 0.2793 0.2793
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.1595 0.2812
Trichomonas vaginalis sucrase-isomaltase, putative 0.0039 0.0723 0.0572
Entamoeba histolytica hypothetical protein 0.0036 0.0632 0.0157
Schistosoma mansoni alpha-glucosidase 0.0151 0.4418 0.4418
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.2793 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0723 0.0572
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0626 0.0127
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.2793 1
Brugia malayi follicle stimulating hormone receptor 0.0239 0.7302 0.7302
Echinococcus multilocularis muscleblind protein 0.0161 0.4743 0.4743
Entamoeba histolytica hypothetical protein 0.0036 0.0632 0.0157
Echinococcus multilocularis lysosomal alpha glucosidase 0.0176 0.5223 0.5223
Echinococcus granulosus muscleblind protein 0.0161 0.4743 0.4743
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0632 0.0632
Trichomonas vaginalis rotamase, putative 0.0036 0.0626 0.0127
Brugia malayi serine/threonine-protein kinase plk-2 0.0102 0.2793 0.2793
Schistosoma mansoni kinase 0.0052 0.1144 0.1144
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0036 0.0626 0.0626
Brugia malayi hypothetical protein 0.0163 0.4804 0.4804
Loa Loa (eye worm) hypothetical protein 0.0163 0.4804 0.4804
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0632 0.0632
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.1595 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.1595 0.4545
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.1595 0.1595
Entamoeba histolytica serine/threonine protein kinase, putative 0.0102 0.2793 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0321 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.121 0.121
Brugia malayi Muscleblind-like protein 0.0161 0.4743 0.4743
Schistosoma mansoni hypothetical protein 0.0036 0.0632 0.0632
Brugia malayi Glycosyl hydrolases family 31 protein 0.0176 0.5223 0.5223
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.1595 0.1595
Loa Loa (eye worm) hypothetical protein 0.0054 0.121 0.121
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.2793 1
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.2793 1
Schistosoma mansoni alpha glucosidase 0.0039 0.0723 0.0723
Loa Loa (eye worm) hypothetical protein 0.0161 0.4743 0.4743
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.2793 1
Trichomonas vaginalis CAMK family protein kinase 0.005 0.11 0.2287
Schistosoma mansoni alpha-glucosidase 0.0151 0.4418 0.4418
Leishmania major alpha glucosidase II subunit, putative 0.0039 0.0723 0.0572
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0723 0.0572
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0321 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0176 0.5223 0.5223
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0723 0.0572
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0632 0.0632
Trypanosoma brucei glucosidase, putative 0.0039 0.0723 0.0572
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0143 0.4133 0.4133
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0143 0.4146 0.4146
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0723 0.0572
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0036 0.0626 0.0626
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.121 0.121
Onchocerca volvulus 0.0163 0.4804 1
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.2793 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0102 0.2793 0.2793
Entamoeba histolytica hypothetical protein 0.0036 0.0632 0.0157
Echinococcus multilocularis expressed protein 0.0036 0.0626 0.0626
Trichomonas vaginalis CAMK family protein kinase 0.005 0.11 0.2287
Entamoeba histolytica hypothetical protein 0.0036 0.0632 0.0157
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.0059 0.1377 0.2197
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.121 0.121
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.1595 0.1595
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.2793 1
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.0143 0.4146 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0039 0.0723 0.0723
Echinococcus granulosus geminin 0.0183 0.5455 0.5455
Schistosoma mansoni hypothetical protein 0.0183 0.5455 0.5455
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.065 0.065
Echinococcus granulosus lysosomal alpha glucosidase 0.0176 0.5223 0.5223
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0723 0.0572
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.1595 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.065 0.065
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0723 0.0572
Trypanosoma brucei polo-like protein kinase 0.0102 0.2793 1
Treponema pallidum 5'-nucleotidase (ushA) 0.0143 0.4146 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0102 0.2793 0.2793
Schistosoma mansoni rotamase 0.0036 0.0626 0.0626

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1000 uM Inhibition of human NEU1 expressed in HEK293 cells ChEMBL. 18068975
IC50 (binding) > 1000 uM Inhibition of human NEU2 expressed in HEK293 cells ChEMBL. 18068975
IC50 (binding) > 1000 uM Inhibition of human NEU3 expressed in HEK293 cells ChEMBL. 18068975
IC50 (binding) > 1000 uM Inhibition of human NEU4 expressed in HEK293 cells ChEMBL. 18068975
IC50 (binding) > 1000 uM Inhibition of human NEU1 expressed in HEK293 cells ChEMBL. 18068975
IC50 (binding) > 1000 uM Inhibition of human NEU2 expressed in HEK293 cells ChEMBL. 18068975
IC50 (binding) > 1000 uM Inhibition of human NEU3 expressed in HEK293 cells ChEMBL. 18068975
IC50 (binding) > 1000 uM Inhibition of human NEU4 expressed in HEK293 cells ChEMBL. 18068975

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

1 literature reference was collected for this gene.

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