Compound Detail
CHEMBL3779955
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COc1ccc(COC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1
Basic Information
| ChEMBL ID | CHEMBL3779955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRDPJHLLDFKNGI-FRXNWTSSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
592.9
MW (Da)
7.87
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 5.19 | 5.19 | 6490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 6490.0 | nM | 5.19 | Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... | 26383128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Acetylcholinesterase | 2 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine