Compound Detail
CHEMBL5278221
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CC(C)=CCC/C(C)=C/CC/C(C)=C\Cc1c(O)cc(O)c(CC=C(C)C)c1-c1cc2ccc(O)cc2o1
Basic Information
| ChEMBL ID | CHEMBL5278221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMGCRCBRLVWLGZ-RNQBDGKHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
9.69
ALogP
4
HBA
3
HBD
73.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.69 | 5.69 | 2030.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.86 | 4.86 | 13920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 2030.0 | nM | 5.69 | Inhibition of BACE1 (unknown origin) | 33984802 |
| Acetylcholinesterase | IC50 | = | 13920.0 | nM | 4.86 | Inhibition of AChE (unknown origin) | 33984802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33984802 | 10.1016/j.ejmech.2021.113492 | Acetylcholinesterase | 1 |
| 33984802 | 10.1016/j.ejmech.2021.113492 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine