Compound Detail
CHEMBL4638539
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COc1c(O)c(O)c(-c2c(C)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC)c(O)c2O)c(C)c1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL4638539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPNQCLSHLXGFFV-XYICJVICSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
715.0
MW (Da)
12.73
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | IC50 | = | 12300.0 | nM | 4.91 | Inhibition of human amyloid beta (1 to 40) aggregation after 24 hrs by ThT fluor... | 31791817 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31791817 | 10.1016/j.bmcl.2019.126808 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine