Compound Detail
CHEMBL3586261
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COc1c2c(cc3c1[C@@]14CCN(C3)[C@@H]1C[C@@H](OC)[C@@H]1O[C@@H]14)OCO2
Basic Information
| ChEMBL ID | CHEMBL3586261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXGWEUCZZKLWFB-MNBKVWIYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
1.44
ALogP
6
HBA
0
HBD
52.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of electric eel AChE using acetylthiocholine as substrate assessed as... | 26030662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26030662 | 10.1021/acs.jnatprod.5b00191 | Acetylcholinesterase | 1 |
| 26030662 | 10.1021/acs.jnatprod.5b00191 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine