Detailed information for compound 1792975
Basic information
Technical information
- Name: Unnamed compound
- MW: 280.32 | Formula: C14H20N2O4
-
H donors: 5
H acceptors: 4
LogP: -0.98
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1ccccc1)C[C@H]1N[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
- InChi: 1S/C14H20N2O4/c1-8-12(18)14(20)13(19)10(15-8)7-11(17)16-9-5-3-2-4-6-9/h2-6,8,10,12-15,18-20H,7H2,1H3,(H,16,17)/t8-,10+,12+,13+,14+/m0/s1
- InChiKey: FHXBMYLMALYFIH-UCVINUNTSA-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 |
|---|---|---|---|
| Bos taurus | Alpha-L-fucosidase 1 | Starlite/ChEMBL | References |
| Rattus norvegicus | Alpha-L-fucosidase I | Starlite/ChEMBL | References |
| 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 |
|---|---|---|---|
| Brugia malayi | Alpha-L-fucosidase family protein | 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 |
| Schistosoma mansoni | 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 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Onchocerca volvulus | Alpha-L-fucosidase I | 462 aa | 422 aa | 44.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | alpha-L-fucosidase | 0.1455 | 1 | 0.5 |
| Loa Loa (eye worm) | alpha-L-fucosidase | 0.125 | 0 | 0.5 |
| Schistosoma mansoni | alpha-l-fucosidase | 0.125 | 0 | 0.5 |
| Brugia malayi | Alpha-L-fucosidase family protein | 0.125 | 0 | 0.5 |
| Echinococcus multilocularis | fucosidase, alpha L 1, tissue | 0.1455 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.03 uM | Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry | ChEMBL. | 24026016 |
| IC50 (binding) | = 0.047 uM | Inhibition of bovine kidney alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry | ChEMBL. | 24026016 |
| IC50 (binding) | = 0.34 uM | Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry | ChEMBL. | 24026016 |
| IC50 (binding) | = 299 uM | Inhibition of bovine liver beta-galactosidase assessed as inhibition of p-nitrophenol release by spectrophotometry | ChEMBL. | 24026016 |
| Inhibition (binding) | = 6.7 % | Inhibition of coffee beans alpha-galactosidase assessed as inhibition of p-nitrophenol release at 1000 uM by spectrophotometry | ChEMBL. | 24026016 |
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.
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
- ChEMBL: CHEMBL2442777
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.