Compound Detail
CHEMBL1766489
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OCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
Basic Information
| ChEMBL ID | CHEMBL1766489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZEYDOMKWQQKCY-OXHPVDPFSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
-1.33
ALogP
10
HBA
7
HBD
164.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.89
Ki 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase CHEMBL2179 | Ki | 6.05 | 6.05 | 890.0 | 1 |
| Lysosomal acid glucosylceramidase CHEMBL2179 | IC50 | 5.89 | 5.775 | 1300.0 | 2 |
| Beta-galactosidase CHEMBL3482 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase | Ki | = | 890.0 | nM | 6.05 | Competitive inhibition of recombinant glucocerebrosidase | 21370884 |
| Lysosomal acid glucosylceramidase | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 7.4 after... | 21370884 |
| Lysosomal acid glucosylceramidase | IC50 | = | 2190.0 | nM | 5.66 | Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after... | 21370884 |
| Beta-galactosidase | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of bovine liver beta-galactosidase | 21370884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21370884 | 10.1021/jm101204u | Lysosomal acid glucosylceramidase | 5 |
| 21370884 | 10.1021/jm101204u | Ceramide glucosyltransferase | 1 |
| 21370884 | 10.1021/jm101204u | ADMET | 1 |
| 21370884 | 10.1021/jm101204u | Beta-galactosidase | 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 |
Data from ChEMBL 36 via Core Engine