Compound Detail
CHEMBL4633613
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COc1ccc([C@H]2OC(=O)[C@H]3[C@@H]2C(=O)O[C@@H]3c2ccc3c(c2)OCO3)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4633613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWLDUPODTWQNBQ-INDMIFKZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
398.4
MW (Da)
2.56
ALogP
8
HBA
0
HBD
89.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.8 | 6.8 | 158.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 158.0 | nM | 6.8 | Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as s... | 32239935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32239935 | 10.1021/acs.jnatprod.9b00759 | Acetylcholinesterase | 2 |
Data from ChEMBL 36 via Core Engine