Compound Detail
CHEMBL3354053
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OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3354053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNRQAUQEJQHXSC-UEQSERJNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
551.5
MW (Da)
3.84
ALogP
6
HBA
4
HBD
93.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucosidase CHEMBL3761 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Ceramide glucosyltransferase CHEMBL2063 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Lysosomal acid glucosylceramidase CHEMBL2179 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucosidase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of GBA2 (unknown origin) | 25250725 |
| Ceramide glucosyltransferase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism ... | 25250725 |
| Lysosomal acid glucosylceramidase | IC50 | = | 800.0 | nM | 6.1 | 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