Compound Detail
CHEMBL4061367
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Basic Information
| ChEMBL ID | CHEMBL4061367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQRORFVVSGFNRO-JXUBOQSCSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
219.3
MW (Da)
-1.45
ALogP
5
HBA
4
HBD
84.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucosidase CHEMBL3761 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
| Lysosomal acid glucosylceramidase CHEMBL2179 | IC50 | 4.21 | 4.21 | 62000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucosidase | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of NLGase in human SH-SY5Y cells using MUG-Gluc as fluorogenic substr... | 31075609 |
| Lysosomal acid glucosylceramidase | IC50 | = | 62000.0 | nM | 4.21 | Inhibition of GCase in human SH-SY5Y cells using MUG-Gluc as fluorogenic substra... | 31075609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29112434 | 10.1021/acs.jmedchem.7b00646 | Unchecked | 12 |
| 31075609 | 10.1016/j.ejmech.2019.04.061 | Pseudomonas aeruginosa | 4 |
| 29112434 | 10.1021/acs.jmedchem.7b00646 | Beta-galactosidase | 3 |
| 31075609 | 10.1016/j.ejmech.2019.04.061 | CuFi-1 | 3 |
| 29112434 | 10.1021/acs.jmedchem.7b00646 | Sucrase-isomaltase | 2 |
| 29112434 | 10.1021/acs.jmedchem.7b00646 | Lysosomal alpha-glucosidase | 2 |
| 31075609 | 10.1016/j.ejmech.2019.04.061 | Beta-glucosidase | 2 |
| 31075609 | 10.1016/j.ejmech.2019.04.061 | Lysosomal acid glucosylceramidase | 2 |
| 29112434 | 10.1021/acs.jmedchem.7b00646 | Glucocerebrosidase GBA1/GBA2 | 1 |
| 29112434 | 10.1021/acs.jmedchem.7b00646 | Lysosomal acid glucosylceramidase | 1 |
| 29112434 | 10.1021/acs.jmedchem.7b00646 | Alpha-galactosidase A | 1 |
| 31075609 | 10.1016/j.ejmech.2019.04.061 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine