Compound Detail
CHEMBL1088292
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OC[C@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL1088292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVYLNHVEAOOEGI-XLFJCWSCSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
397.6
MW (Da)
1.15
ALogP
6
HBA
4
HBD
93.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucosidase CHEMBL3761 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucosidase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of GBA2 by HPLC | 20000679 |
| Unchecked | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of GBA1 by HPLC | 20000679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20000679 | 10.1021/jm901281m | Ceramide glucosyltransferase | 1 |
| 20000679 | 10.1021/jm901281m | Sucrase-isomaltase, intestinal | 1 |
| 20000679 | 10.1021/jm901281m | Maltase-glucoamylase | 1 |
| 20000679 | 10.1021/jm901281m | Lactase/phlorizin hydrolase | 1 |
| 20000679 | 10.1021/jm901281m | Unchecked | 1 |
| 20000679 | 10.1021/jm901281m | Beta-glucosidase | 1 |
| 20000679 | 10.1021/jm901281m | Lysosomal alpha-glucosidase | 1 |
| 20000679 | 10.1021/jm901281m | Glycogen debranching enzyme | 1 |
Data from ChEMBL 36 via Core Engine