Compound Detail
CHEMBL4471625
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COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1
Basic Information
| ChEMBL ID | CHEMBL4471625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAHDIKFHLMWTTE-ZYMCBDGHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
3.45
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of electric eel AChE incubated for 15 mins by Ellman's method | 31433188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31433188 | 10.1021/acs.jnatprod.9b00563 | Acetylcholinesterase | 2 |
| 31433188 | 10.1021/acs.jnatprod.9b00563 | Danio rerio | 1 |
| 31433188 | 10.1021/acs.jnatprod.9b00563 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine