Detailed information for compound 187430

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.423 | Formula: C18H27N3O7
  • H donors: 7 H acceptors: 6 LogP: -1.54 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC1(CNC(=O)CNC(=O)OCc2ccccc2)NC(C)C(C(C1O)O)O
  • InChi: 1S/C18H27N3O7/c1-11-14(24)15(25)16(26)18(10-22,21-11)9-20-13(23)7-19-17(27)28-8-12-5-3-2-4-6-12/h2-6,11,14-16,21-22,24-26H,7-10H2,1H3,(H,19,27)(H,20,23)
  • InChiKey: YDNAGMLOLXKHMZ-UHFFFAOYSA-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 fucosidase, alpha-L- 1, tissue Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus fucosidase alpha L 1 tissue Get druggable targets OG5_129683 All targets in OG5_129683
Mycobacterium ulcerans alpha-L-fucosidase Get druggable targets OG5_129683 All targets in OG5_129683
Schistosoma japonicum ko:K01206 alpha-L-fucosidase [EC3.2.1.51], putative Get druggable targets OG5_129683 All targets in OG5_129683
Loa Loa (eye worm) alpha-L-fucosidase Get druggable targets OG5_129683 All targets in OG5_129683
Echinococcus multilocularis fucosidase, alpha L 1, tissue Get druggable targets OG5_129683 All targets in OG5_129683
Brugia malayi Alpha-L-fucosidase family protein Get druggable targets OG5_129683 All targets in OG5_129683
Schistosoma mansoni alpha-l-fucosidase Get druggable targets OG5_129683 All targets in OG5_129683
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 0.0987 0.2092 0.2092
Echinococcus granulosus epidermal growth factor receptor 0.3189 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.2053 0.5919 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.2269 0.6697 0.6697
Schistosoma mansoni retinoic acid receptor RXR 0.2269 0.6697 0.6697
Schistosoma mansoni tyrosine kinase 0.1695 0.4635 0.4635
Schistosoma mansoni tyrosine kinase 0.1695 0.4635 0.4635
Schistosoma mansoni tyrosine kinase 0.3189 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.3189 1 1
Loa Loa (eye worm) TK/INSR protein kinase 0.1019 0.2206 0.2206
Mycobacterium ulcerans alpha-L-fucosidase 0.0517 0.0403 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.1019 0.2206 0.2206
Schistosoma mansoni tyrosine kinase 0.1713 0.47 0.47
Schistosoma mansoni tyrosine kinase 0.1019 0.2206 0.2206
Schistosoma mansoni tyrosine kinase 0.1713 0.47 0.47
Echinococcus multilocularis epidermal growth factor receptor 0.1713 0.47 0.47
Schistosoma mansoni tyrosine kinase 0.1019 0.2206 0.2206
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.2141 0.6238 0.6238
Echinococcus multilocularis epidermal growth factor receptor 0.3189 1 1
Brugia malayi Protein kinase domain containing protein 0.1019 0.2206 0.2206
Loa Loa (eye worm) hypothetical protein 0.1811 0.505 0.505
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.1713 0.47 0.47
Loa Loa (eye worm) nuclear receptor nhr-7B 0.1925 0.546 0.546
Echinococcus granulosus fucosidase alpha L 1 tissue 0.0517 0.0403 0.0403
Schistosoma mansoni tyrosine kinase 0.1695 0.4635 0.4635
Echinococcus multilocularis insulin receptor 0.1019 0.2206 0.2206
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.1019 0.2206 0.2206
Brugia malayi nuclear hormone receptor 0.1925 0.546 0.546
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0517 0.0403 0.0403
Echinococcus granulosus epidermal growth factor receptor 0.1713 0.47 0.47
Echinococcus granulosus insulin receptor 0.1019 0.2206 0.2206

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 40 nM Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine epididymis ChEMBL. 9873733
IC50 (binding) = 40 nM Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine epididymis ChEMBL. 9873733
IC50 (binding) = 190 nM Compound was tested for inhibitory activity against alpha-1,2-Fucosidase obtained from Arthrobacter oxidans F1 ChEMBL. 9873733
IC50 (binding) = 190 nM Compound was tested for inhibitory activity against alpha-1,2-Fucosidase obtained from Arthrobacter oxidans F1 ChEMBL. 9873733
IC50 (binding) = 200 nM Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine kidney ChEMBL. 9873733
IC50 (binding) = 200 nM Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine kidney ChEMBL. 9873733

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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