Compound Detail
CHEMBL4465339
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COc1ccc(-c2ccc(O[C@H](C)Cn3cc(-c4ccc(C(F)(F)F)cc4)nn3)c(OC)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4465339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYJFUGKZQAPZKM-QGZVFWFLSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
6.12
ALogP
6
HBA
0
HBD
58.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha glucosidase CHEMBL3833502 | IC50 | 4.85 | 4.85 | 14000.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha glucosidase | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-d-glu... | 31112894 |
| Alpha glucosidase | IC50 | = | 14200.0 | nM | 4.85 | Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glu... | 31300317 |
| Unchecked | IC50 | = | 14200.0 | nM | 4.85 | Inhibition of alpha-glucosidase (unknown origin) | 32008883 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31112894 | 10.1016/j.ejmech.2019.04.025 | Alpha glucosidase | 1 |
| 31300317 | 10.1016/j.bmc.2019.07.005 | Alpha glucosidase | 1 |
| 32008883 | 10.1016/j.bmc.2019.115263 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine