Compound Detail
CHEMBL4073111
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Basic Information
| ChEMBL ID | CHEMBL4073111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAECFYWZNPLBOO-RFZPGFLSSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
163.2
MW (Da)
-2.97
ALogP
5
HBA
5
HBD
93.0
PSA (Ų)
0.30
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.8
Ki 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-galactosidase CHEMBL5217 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Alpha-galactosidase CHEMBL5217 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-galactosidase | Ki | = | 8.0 | nM | 8.1 | Competitive inhibition of coffee beans alpha-galactosidase pre-incubated for 1 h... | 28751199 |
| Alpha-galactosidase | IC50 | = | 16.0 | nM | 7.8 | Competitive inhibition of coffee beans alpha-galactosidase pre-incubated for 1 h... | 28751199 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28751199 | 10.1016/j.bmc.2017.07.026 | Unchecked | 4 |
| 28751199 | 10.1016/j.bmc.2017.07.026 | Alpha-galactosidase | 2 |
| 28751199 | 10.1016/j.bmc.2017.07.026 | Alpha-mannosidase | 1 |
Data from ChEMBL 36 via Core Engine