Compound Detail
CHEMBL3632853
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1
Basic Information
| ChEMBL ID | CHEMBL3632853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHKWCVMCNOROFZ-MCPFUKIPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
4.02
ALogP
8
HBA
2
HBD
115.4
PSA (Ų)
0.59
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3500.0 | nM | 5.46 | 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