Compound Detail
CHEMBL406121
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Basic Information
| ChEMBL ID | CHEMBL406121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMGXUJCEBOCIIT-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
3.15
ALogP
6
HBA
2
HBD
101.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Ki 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase CHEMBL2179 | Ki | 7.28 | 7.28 | 52.0 | 1 |
| Lysosomal acid glucosylceramidase CHEMBL2179 | IC50 | 7.0 | 6.3225 | 100.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase | Ki | = | 52.0 | nM | 7.28 | Inhibition of recombinant wild-type glucocerebrosidase | 17670938 |
| Lysosomal acid glucosylceramidase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of wild type glucocerebrosidase using 4-methylumbellifereno-Glc as su... | 22646221 |
| Lysosomal acid glucosylceramidase | IC50 | = | 103.0 | nM | 6.99 | Inhibition of recombinant wild-type glucocerebrosidase | 17670938 |
| Lysosomal acid glucosylceramidase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of glucocerebrosidase N370S mutant using 4-methylumbellifereno-Glc as... | 22646221 |
| Lysosomal acid glucosylceramidase | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of wild type glucocerebrosidase in human spleen homogenate using 4-me... | 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 | 2 |
| 17670938 | 10.1073/pnas.0705637104 | Alpha-galactosidase | 1 |
| 23363020 | 10.1021/jm301557k | Lysosomal acid glucosylceramidase | 1 |
Data from ChEMBL 36 via Core Engine