Compound Detail
CHEMBL429079
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Basic Information
| ChEMBL ID | CHEMBL429079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQYDNGDNBIIYOX-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
364.8
MW (Da)
2.28
ALogP
8
HBA
3
HBD
95.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.4
Ki 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase CHEMBL2179 | Ki | 6.5 | 6.5 | 320.0 | 1 |
| Lysosomal acid glucosylceramidase CHEMBL2179 | IC50 | 6.4 | 5.798 | 400.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase | Ki | = | 320.0 | nM | 6.5 | Inhibition of recombinant wild-type glucocerebrosidase | 17670938 |
| Lysosomal acid glucosylceramidase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of wild type glucocerebrosidase using 4-methylumbellifereno-Glc as su... | 22646221 |
| Lysosomal acid glucosylceramidase | IC50 | = | 430.0 | nM | 6.37 | Inhibition of recombinant wild-type glucocerebrosidase | 17670938 |
| Lysosomal acid glucosylceramidase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of glucocerebrosidase | 17827006 |
| Lysosomal acid glucosylceramidase | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of wild type glucocerebrosidase in human spleen homogenate using 4-me... | 22646221 |
| Lysosomal acid glucosylceramidase | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of glucocerebrosidase N370S mutant using 4-methylumbellifereno-Glc as... | 22646221 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17670938 | 10.1073/pnas.0705637104 | Lysosomal acid glucosylceramidase | 7 |
| 22646221 | 10.1021/jm300063b | Lysosomal acid glucosylceramidase | 4 |
| 17670938 | 10.1073/pnas.0705637104 | Unchecked | 3 |
| 17827006 | 10.1016/j.bmcl.2007.08.050 | Lysosomal acid glucosylceramidase | 1 |
| 17670938 | 10.1073/pnas.0705637104 | Alpha-galactosidase | 1 |
| 23363020 | 10.1021/jm301557k | Lysosomal acid glucosylceramidase | 1 |
Data from ChEMBL 36 via Core Engine