Compound Detail
CHEMBL3632852
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COc1ccc(-c2cc3c(c(=O)o2)C[C@H]2[C@@](C)(CC[C@@]4(O)C(C)(C)C(=O)CC[C@]24C)O3)cc1
Basic Information
| ChEMBL ID | CHEMBL3632852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKDGQMPLQPRTCS-HHPVDLARSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
4.55
ALogP
6
HBA
1
HBD
86.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of electric eel AChE incubated for 15 mins by Ellman's method | 31433188 |
| Acetylcholinesterase | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human AChE | 26159481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31433188 | 10.1021/acs.jnatprod.9b00563 | Acetylcholinesterase | 2 |
| 26159481 | 10.1016/j.bmcl.2015.06.047 | Acetylcholinesterase | 1 |
| 31433188 | 10.1021/acs.jnatprod.9b00563 | Danio rerio | 1 |
| 31433188 | 10.1021/acs.jnatprod.9b00563 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine