Detailed information for compound 1852546
Basic information
Technical information
- Name: Unnamed compound
- MW: 398.494 | Formula: C20H34N2O6
-
H donors: 7
H acceptors: 6
LogP: -1.17
Rotable bonds: 7
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)CCCN[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
- InChi: 1S/C20H34N2O6/c23-13(22-20-7-10-4-11(8-20)6-12(5-10)9-20)2-1-3-21-14-15(24)17(26)19(28)18(27)16(14)25/h10-12,14-19,21,24-28H,1-9H2,(H,22,23)/t10?,11?,12?,14-,15-,16-,17+,18-,19-,20?/m0/s1
- InChiKey: ZCBWMOKKDHIHIF-YVCMGZFQSA-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 | 0.086 | 0.086 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.086 | 0.086 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.086 | 0.086 |
| Schistosoma mansoni | hypothetical protein | 0.1335 | 1 | 0.5 |
| Loa Loa (eye worm) | WD40 repeat protein | 0.1335 | 1 | 1 |
| Onchocerca volvulus | 0.1335 | 1 | 0.5 | |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.086 | 0.086 |
| Echinococcus granulosus | protein will die slowly | 0.1335 | 1 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.086 | 0.086 |
| Echinococcus multilocularis | protein will die slowly | 0.1335 | 1 | 0.5 |
| Trichomonas vaginalis | WD repeat domain, putative | 0.1335 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0312 | 0.086 | 0.086 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Activation of beta-glucosidase N370S mutant in lymphoblasts derived from patients with Gaucher disease using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate at 100 nM to 100 uM after 3 days | ChEMBL. | No reference | |
| Activity (binding) | = 50 % | Activation of beta-glucosidase N370S mutant in lymphoblasts derived from patients with Gaucher disease using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate at 10 uM after 3 days | ChEMBL. | No reference |
| Activity (binding) | = 64 % | Activation of beta-glucosidase N370S mutant in lymphoblasts derived from patients with Gaucher disease using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate at 1 uM after 3 days | ChEMBL. | No reference |
| Activity (binding) | = 100 % | Activation of beta-glucosidase L444P mutant in lymphoblasts derived from patients with Gaucher disease using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate at 10 uM after 3 days | ChEMBL. | No reference |
| Activity (binding) | = 150 % | Activation of beta-glucosidase L444P mutant in lymphoblasts derived from patients with Gaucher disease using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate at 100 uM after 3 days | ChEMBL. | No reference |
| FC (binding) | = 1.3 | Activation of beta-glucosidase N370S mutant in lymphoblasts derived from patients with Gaucher disease using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate at 100 nM after 3 days relative to control | ChEMBL. | No reference |
| FC (binding) | = 2 | Activation of beta-glucosidase L444P mutant in lymphoblasts derived from patients with Gaucher disease using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate at 10 to 100 uM after 3 days relative to control | ChEMBL. | No reference |
| IC50 (binding) | = 0.37 uM | Inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 7 before substrate addition measured after 10 mins | ChEMBL. | No reference |
| IC50 (binding) | = 5.4 uM | Inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 5.2 before substrate addition measured after 10 mins | ChEMBL. | No reference |
| Inhibition (binding) | Inhibition of coffee beans alpha-galactosidase at 200 uM | ChEMBL. | No reference | |
| Inhibition (binding) | Inhibition of almond beta-glucosidase at 200 uM | ChEMBL. | No reference | |
| Inhibition (binding) | = 1 % | Inhibition of imiglucerase in human fibroblasts using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate at 200 uM after 24 hrs | ChEMBL. | No reference |
| Inhibition (binding) | = 24 % | Inhibition of bovine liver beta-galactosidase at 200 uM | ChEMBL. | No reference |
| Ki (binding) | = 0.25 uM | Competitive inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 7 before substrate addition measured after 10 mins by Lineweaver-Burk or Dixon plot analysis | ChEMBL. | No reference |
| Ki (binding) | = 2.9 uM | Competitive inhibition of human recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins at pH 5.2 before substrate addition measured after 10 mins by Lineweaver-Burk or Dixon plot analysis | ChEMBL. | No reference |
| Ratio IC50 (binding) | = 12 | Ratio of IC50 for human recombinant imiglucerase at pH 5.2 to IC50 for human recombinant imiglucerase at pH 7 | 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: CHEMBL3220377
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.