Detailed information for compound 157398

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 262.304 | Formula: C14H18N2O3
  • H donors: 3 H acceptors: 2 LogP: 0.98 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CC2N=C(OC2C(C1O)O)Nc1ccccc1
  • InChi: 1S/C14H18N2O3/c1-8-7-10-13(12(18)11(8)17)19-14(16-10)15-9-5-3-2-4-6-9/h2-6,8,10-13,17-18H,7H2,1H3,(H,15,16)
  • InChiKey: XFYOCYKXBFLOSI-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
Schistosoma japonicum ko:K01206 alpha-L-fucosidase [EC3.2.1.51], putative 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
Loa Loa (eye worm) alpha-L-fucosidase 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
Mycobacterium ulcerans alpha-L-fucosidase Get druggable targets OG5_129683 All targets in OG5_129683
Echinococcus granulosus fucosidase alpha L 1 tissue 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
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
Brugia malayi PAS domain containing protein 0.0054 0.0706 0.0962
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.01 0.1622 1
Schistosoma mansoni hypothetical protein 0.0169 0.3021 0.4116
Brugia malayi beta-NAC-like protein 0.0019 0.001 0.0013
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0028 0.0176 0.024
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0137 0.2373 1
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.01 0.1622 0.221
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0384 0.7341 1
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.01 0.1622 0.1614
Schistosoma mansoni single-minded 0.0054 0.0706 0.0962
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0384 0.7341 0.7338
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0384 0.7341 0.7338
Onchocerca volvulus 0.004 0.0424 0.5
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.01 0.1622 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.01 0.1622 0.1614
Loa Loa (eye worm) hypothetical protein 0.0028 0.0176 0.024
Mycobacterium ulcerans alpha-L-fucosidase 0.0517 1 1
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.01 0.1622 0.1614
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.01 0.1622 1
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.01 0.1622 1
Schistosoma mansoni hypothetical protein 0.0169 0.3021 0.4116
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0384 0.7341 1
Brugia malayi MH2 domain containing protein 0.0066 0.0953 0.1298
Echinococcus granulosus fructose bisphosphate aldolase class I 0.01 0.1622 0.1614
Echinococcus multilocularis geminin 0.0169 0.3021 0.3014
Brugia malayi fructose-bisphosphate aldolase 2 0.01 0.1622 0.221
Brugia malayi bHLH-PAS transcription factor 0.004 0.0424 0.0577
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.01 0.1622 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.01 0.1622 1
Plasmodium falciparum fructose-bisphosphate aldolase 0.01 0.1622 1
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.01 0.1622 0.221
Schistosoma mansoni aryl hydrocarbon receptor 0.0054 0.0706 0.0962
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0028 0.0176 0.024
Echinococcus granulosus geminin 0.0169 0.3021 0.3014
Loa Loa (eye worm) ICD-1 protein 0.0019 0.001 0.0013
Entamoeba histolytica transcription factor BTF3, putative 0.0019 0.001 0.5
Echinococcus granulosus single minded 2 0.004 0.0424 0.0414
Brugia malayi hypothetical protein 0.0182 0.3265 0.4448
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.01 0.1622 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.01 0.1622 1
Schistosoma mansoni transcription factor btf3 0.0019 0.001 0.0013
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.01 0.1622 0.1614
Schistosoma mansoni alpha-l-fucosidase 0.0313 0.5896 0.8032
Loa Loa (eye worm) hypothetical protein 0.0182 0.3265 0.4448
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.01 0.1622 0.1614
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.01 0.1622 1
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.01 0.1622 0.221
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0517 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0028 0.0176 0.024
Brugia malayi fructose-bisphosphate aldolase 1 0.01 0.1622 0.221
Loa Loa (eye worm) transcription factor SMAD2 0.0066 0.0953 0.1298
Leishmania major fructose-1,6-bisphosphate aldolase 0.01 0.1622 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0384 0.7341 1
Echinococcus multilocularis transfer RNA-Lys 0.004 0.0424 0.0414
Loa Loa (eye worm) alpha-L-fucosidase 0.0313 0.5896 0.8032
Loa Loa (eye worm) hypoxia-induced factor 1 0.0167 0.2983 0.4063
Brugia malayi Alpha-L-fucosidase family protein 0.0313 0.5896 0.8032
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.01 0.1622 0.221
Loa Loa (eye worm) MH2 domain-containing protein 0.0066 0.0953 0.1298
Brugia malayi hypoxia-induced factor 1 0.0167 0.2983 0.4063
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.01 0.1622 0.1614
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0137 0.2373 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.01 0.1622 0.1614
Entamoeba histolytica hypothetical protein 0.0019 0.001 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) uM Inhibitory activity of the compound against Beta-galactosidase in bovine liver was determined;NI means no inhibition ChEMBL. 12270152
IC50 (binding) 0 uM Inhibitory activity of the compound against Beta-galactosidase in bovine liver was determined;NI means no inhibition ChEMBL. 12270152
IC50 (binding) = 7.6 uM Inhibition of bovine kidney alpha-L-fucosidase ChEMBL. 12270152
IC50 (binding) = 7.6 uM Inhibition of bovine kidney alpha-L-fucosidase ChEMBL. 12270152

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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