Detailed information for compound 1949453
Basic information
Technical information
- Name: Unnamed compound
- MW: 207.269 | Formula: C12H17NO2
-
H donors: 3
H acceptors: 2
LogP: 0.55
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: O[C@@H]1[C@H](CNC[C@H]1O)Cc1ccccc1
- InChi: 1S/C12H17NO2/c14-11-8-13-7-10(12(11)15)6-9-4-2-1-3-5-9/h1-5,10-15H,6-8H2/t10-,11+,12+/m0/s1
- InChiKey: WUEAMJOBFYKMLP-QJPTWQEYSA-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 |
|---|---|---|---|
| Homo sapiens | glucosidase, beta, acid | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.325 | 1 |
| Loa Loa (eye worm) | O-glycosyl hydrolase family 30 protein | 0.0312 | 0.325 | 0.325 |
| Brugia malayi | O-Glycosyl hydrolase family 30 protein | 0.0312 | 0.325 | 0.325 |
| Echinococcus granulosus | matrix metallopeptidase 7 M10 family | 0.0231 | 0.1586 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.325 | 1 |
| Loa Loa (eye worm) | angiotensin-converting enzyme family protein | 0.0641 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.325 | 1 |
| Onchocerca volvulus | Glucosylceramidase homolog | 0.0205 | 0.105 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.325 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.325 | 1 |
| Echinococcus multilocularis | matrix metallopeptidase 7 (M10 family) | 0.0231 | 0.1586 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.1276 | 0.1027 |
| Wolbachia endosymbiont of Brugia malayi | extracellular metallopeptidase | 0.0313 | 0.3265 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.325 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0216 | 0.1276 | 0.1027 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 127 nM | BindingDB_Patents: Enzyme Inhibition Assay. The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concentration-dependent mariner. Specifically, the enzyme activity of recombinant human GCase (rhGCase; Cerezyme, Genzyme Corp.) was measured using the 4-methylumbelliferyl-ß-D-glucopyranoside (4-MU-ß-D-Glc) fluorogenic substrate in the absence or in the presence of varying amounts of each test compound. | ChEMBL. | No reference |
| IC50 (binding) | = 659 nM | BindingDB_Patents: Enzyme Inhibition Assay. The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concentration-dependent mariner. Specifically, the enzyme activity of recombinant human GCase (rhGCase; Cerezyme, Genzyme Corp.) was measured using the 4-methylumbelliferyl-ß-D-glucopyranoside (4-MU-ß-D-Glc) fluorogenic substrate in the absence or in the presence of varying amounts of each test compound. | ChEMBL. | No reference |
| Ki (binding) | = 67 nM | BindingDB_Patents: Enzyme Inhibition Assay. The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concentration-dependent mariner. Specifically, the enzyme activity of recombinant human GCase (rhGCase; Cerezyme, Genzyme Corp.) was measured using the 4-methylumbelliferyl-ß-D-glucopyranoside (4-MU-ß-D-Glc) fluorogenic substrate in the absence or in the presence of varying amounts of each test compound. | ChEMBL. | No reference |
| Ki (binding) | = 273 nM | BindingDB_Patents: Enzyme Inhibition Assay. The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concentration-dependent mariner. Specifically, the enzyme activity of recombinant human GCase (rhGCase; Cerezyme, Genzyme Corp.) was measured using the 4-methylumbelliferyl-ß-D-glucopyranoside (4-MU-ß-D-Glc) fluorogenic substrate in the absence or in the presence of varying amounts of each test compound. | ChEMBL. | No reference |
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: CHEMBL3684927
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.