Compound Detail
CHEMBL2011403
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COc1c(O)cc(C2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)cc1O
Basic Information
| ChEMBL ID | CHEMBL2011403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZMSMYAPBBZFQP-IMTZNOAFSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
4.43
ALogP
8
HBA
5
HBD
136.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.42
Ki 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Butyrylcholinesterase CHEMBL5077 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | Ki | 5.35 | 5.35 | 4500.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 4.77 | 4.77 | 16900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 4.535 | 10'3L/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Butyrylcholinesterase | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of equine BChE assessed as butyrylthiocholine iodide hydrolysis after... | 22445674 |
| Butyrylcholinesterase | Ki | = | 4500.0 | nM | 5.35 | Mixed type inhibition of equine BChE using butyrylthiocholine iodide as substrat... | 22445674 |
| Acetylcholinesterase | IC50 | = | 15600.0 | nM | 4.81 | Inhibition of human erythrocyte AChE assessed as acetylthiocholine iodide hydrol... | 22445674 |
| Acetylcholinesterase | Ki | = | 16900.0 | nM | 4.77 | Mixed type inhibition of human erythrocyte AChE using acetylthiocholine iodide a... | 22445674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22445674 | 10.1016/j.bmc.2012.02.044 | Acetylcholinesterase | 6 |
| 22445674 | 10.1016/j.bmc.2012.02.044 | Butyrylcholinesterase | 2 |
Data from ChEMBL 36 via Core Engine