Compound Detail
CHEMBL283509
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COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1OC
Basic Information
| ChEMBL ID | CHEMBL283509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIHBCQWIBJDVPX-JUDWXZBOSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
3.45
ALogP
8
HBA
2
HBD
115.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.0 | 9.0 | 1.0 | 5 |
| Cholinesterase CHEMBL1914 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1.0 | nM | 9.0 | Inhibitory activity against Acetylcholinesterase | 10890154 |
| Acetylcholinesterase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of AChE-induced amyloid beta aggregation | 21216144 |
| Acetylcholinesterase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human AChE | 26159481 |
| Acetylcholinesterase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human AChE | 26159481 |
| Acetylcholinesterase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human erythrocyte AChE | 28850227 |
| Cholinesterase | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of BChE | 21216144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26159481 | 10.1016/j.bmcl.2015.06.047 | Acetylcholinesterase | 2 |
| 10890154 | 10.1016/s0960-894x(00)00218-3 | Acetylcholinesterase | 1 |
| 10890154 | 10.1016/s0960-894x(00)00218-3 | Sterol O-acyltransferase 1 | 1 |
| 21216144 | 10.1016/j.bmcl.2010.12.041 | Acetylcholinesterase | 1 |
| 21216144 | 10.1016/j.bmcl.2010.12.041 | Cholinesterase | 1 |
| 28850227 | 10.1021/acs.jmedchem.7b00315 | Acetylcholinesterase | 1 |
| 32937282 | 10.1016/j.ejmech.2020.112790 | Human alphaherpesvirus 1 | 1 |
Data from ChEMBL 36 via Core Engine