Compound Detail
CHEMBL3354044
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COc1ccccc1-c1ccc(COCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
Basic Information
| ChEMBL ID | CHEMBL3354044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEZREDYRCTYQGC-PEISPCAHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
1.81
ALogP
7
HBA
4
HBD
102.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucosidase CHEMBL3761 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Ceramide glucosyltransferase CHEMBL2063 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Lysosomal acid glucosylceramidase CHEMBL2179 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucosidase | IC50 | = | 3.0 | nM | 8.52 | Inhibition of GBA2 (unknown origin) | 25250725 |
| Ceramide glucosyltransferase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism ... | 25250725 |
| Lysosomal acid glucosylceramidase | IC50 | = | 600.0 | nM | 6.22 | Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assesse... | 25250725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25250725 | 10.1021/jm501181z | Ceramide glucosyltransferase | 1 |
| 25250725 | 10.1021/jm501181z | Lysosomal acid glucosylceramidase | 1 |
| 25250725 | 10.1021/jm501181z | Beta-glucosidase | 1 |
Data from ChEMBL 36 via Core Engine