Detailed information for compound 508571

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.434 | Formula: C19H27N3O7
  • H donors: 5 H acceptors: 5 LogP: 1.47 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)/O[C@@H]([C@H]([C@@H]1O)O)CO)CC
  • InChi: 1S/C19H27N3O7/c1-3-11(4-2)17(26)21-14-16(25)15(24)13(10-23)28-18(14)22-29-19(27)20-12-8-6-5-7-9-12/h5-9,11,13-16,23-25H,3-4,10H2,1-2H3,(H,20,27)(H,21,26)/b22-18-/t13-,14-,15-,16-/m1/s1
  • InChiKey: ILCJHDDOBKGXME-OXSJTRRESA-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
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Beta-hexosaminidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130549 All targets in OG5_130549
Trichomonas vaginalis beta-hexosaminidase, putative Get druggable targets OG5_130549 All targets in OG5_130549
Trichomonas vaginalis beta-hexosaminidase, putative Get druggable targets OG5_130549 All targets in OG5_130549
Mycobacterium ulcerans lipoprotein LpqI Get druggable targets OG5_130549 All targets in OG5_130549
Mycobacterium tuberculosis Probable conserved lipoprotein LpqI Get druggable targets OG5_130549 All targets in OG5_130549
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQI Get druggable targets OG5_130549 All targets in OG5_130549
Candida albicans potential glucosidase similar to bacterial beta-glucosidases Get druggable targets OG5_130549 All targets in OG5_130549

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 multilocularis lysosomal alpha glucosidase 0.0175 0.5892 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0175 0.5892 1
Brugia malayi Muscleblind-like protein 0.016 0.4851 0.8233
Loa Loa (eye worm) hypothetical protein 0.016 0.4851 0.8233
Echinococcus multilocularis lysosomal alpha glucosidase 0.0175 0.5892 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0175 0.5892 1
Loa Loa (eye worm) hypothetical protein 0.016 0.4851 0.8233
Schistosoma mansoni alpha-glucosidase 0.0151 0.4148 1
Mycobacterium tuberculosis Probable conserved lipoprotein LpqI 0.0232 1 0.5
Schistosoma mansoni alpha-glucosidase 0.0151 0.4148 1
Trichomonas vaginalis conserved hypothetical protein 0.0232 1 0.5
Trichomonas vaginalis beta-hexosaminidase, putative 0.0232 1 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0175 0.5892 1
Onchocerca volvulus 0.0101 0.0613 1
Trichomonas vaginalis beta-hexosaminidase, putative 0.0232 1 0.5
Mycobacterium ulcerans lipoprotein LpqI 0.0232 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.5 uM Inhibition of Pseudomonas aeruginosa PAO1 nagZ gene after 1.5 hrs by fluorescence spectrophotometry ChEMBL. 19273679
Kinact (binding) = 3.1 uM Inhibition of Vibrio cholerae NagZ ChEMBL. 17439950
Kinact (binding) = 3.1 uM Inhibition of Vibrio cholerae NagZ ChEMBL. 17439950
Kinact (binding) = 337 uM Inhibition of human family 84 O-GLcNAcase ChEMBL. 17439950
Kinact (binding) = 337 uM Inhibition of human family 84 O-GLcNAcase ChEMBL. 17439950
Kinact (binding) > 3000 uM Inhibition of human family 20 beta-hexosaminidase ChEMBL. 17439950
Selectivity ratio (binding) = 100 Selectivity for Vibrio cholerae NagZ over human family 20 beta-hexosaminidase ChEMBL. 17439950
Selectivity ratio (binding) = 100 Selectivity for Vibrio cholerae NagZ over human family 84 O-GLcNAcas ChEMBL. 17439950
Selectivity ratio (binding) = 109 Ratio of human 84 O-GLcNAcase to Vibrio cholerae NagZ ChEMBL. 17439950

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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