Compound Detail
CHEMBL1766473
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O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1766473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUOWYKPGZRQBCX-ULOZQBBYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
-1.23
ALogP
9
HBA
6
HBD
143.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.72
Ki 1 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase CHEMBL2179 | Ki | 5.98 | 5.98 | 1050.0 | 1 |
| Lysosomal acid glucosylceramidase CHEMBL2179 | IC50 | 5.72 | 5.69 | 1900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase | Ki | = | 1050.0 | nM | 5.98 | Competitive inhibition of recombinant glucocerebrosidase | 21370884 |
| Lysosomal acid glucosylceramidase | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 7.4 after... | 21370884 |
| Lysosomal acid glucosylceramidase | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after... | 21370884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21370884 | 10.1021/jm101204u | Lysosomal acid glucosylceramidase | 6 |
| 21370884 | 10.1021/jm101204u | Ceramide glucosyltransferase | 1 |
| 21370884 | 10.1021/jm101204u | ADMET | 1 |
| 21370884 | 10.1021/jm101204u | Oligo-1,6-glucosidase IMA1 | 1 |
| 21370884 | 10.1021/jm101204u | Probable alpha-glucosidase Os06g0675700 | 1 |
| 21370884 | 10.1021/jm101204u | Alpha-galactosidase | 1 |
| 21370884 | 10.1021/jm101204u | Beta-galactosidase | 1 |
Data from ChEMBL 36 via Core Engine