Compound Detail
CHEMBL1766350
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O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(Cc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)nn2)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1766350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIFZDLBPIABAJR-YCHSXSCJSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
0.76
ALogP
11
HBA
6
HBD
162.3
PSA (Ų)
0.15
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Ki 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase CHEMBL2179 | IC50 | 7.3 | 7.26 | 50.0 | 2 |
| Lysosomal acid glucosylceramidase CHEMBL2179 | Ki | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 5.2 after... | 21370884 |
| Lysosomal acid glucosylceramidase | Ki | = | 50.0 | nM | 7.3 | Competitive inhibition of recombinant glucocerebrosidase | 21370884 |
| Lysosomal acid glucosylceramidase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of recombinant glucocerebrosidase in McIlvaine buffer at pH 7.4 after... | 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 | 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