Detailed information for compound 1270265

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.427 | Formula: C20H24N4O8
  • H donors: 5 H acceptors: 8 LogP: -0.92 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@@H]([C@@H](Cn1nnc(c1)COc1ccccc1)O)O)C(=O)O
  • InChi: 1S/C20H24N4O8/c1-11(25)21-17-14(26)7-16(20(29)30)32-19(17)18(28)15(27)9-24-8-12(22-23-24)10-31-13-5-3-2-4-6-13/h2-8,14-15,17-19,26-28H,9-10H2,1H3,(H,21,25)(H,29,30)/t14-,15+,17+,18+,19+/m0/s1
  • InChiKey: REYKJMFSOGSBNM-ZPKKHLQPSA-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
Homo sapiens sialidase 3 (membrane sialidase) Starlite/ChEMBL References
Homo sapiens sialidase 4 Starlite/ChEMBL References

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
Schistosoma mansoni fatty-acid amide hydrolase 0.044 0 0.5
Brugia malayi amidase 0.044 0 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.044 0 0.5
Trichomonas vaginalis Sialidase-1 precursor, putative 0.0714 1 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.044 0 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.044 0 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.044 0 0.5
Schistosoma mansoni amidase 0.044 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.7 uM Inhibition of human NEU4 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis ChEMBL. 24900705
IC50 (binding) = 5.5 uM Inhibition of human NEU3 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis ChEMBL. 24900705
IC50 (binding) = 45 uM Inhibition of human neuraminidase 3 assessed as inhibition of 4-methylumbelliferyl-alpha-D-glucopyranoside hydrolysis by fluorescence assay ChEMBL. 21036040
IC50 (binding) = 800 uM Inhibition of human NEU2 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis ChEMBL. 24900705
IC50 (binding) > 1000 uM Inhibition of human NEU1 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis ChEMBL. 24900705

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

2 literature references were collected for this gene.

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