Compound Detail
CHEMBL445976
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O=Cc1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL445976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDJGTLPDNQADLM-HKFRAXQBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
4.91
ALogP
9
HBA
0
HBD
114.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.46 | 4.46 | 34960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 34960.0 | nM | 4.46 | Inhibition of Electrophorus electricus AChE by Ellman's method | 17574306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17574306 | 10.1016/j.ejmech.2007.03.018 | Acetylcholinesterase | 1 |
| 17574306 | 10.1016/j.ejmech.2007.03.018 | Cholinesterase | 1 |
| 19800229 | 10.1016/j.bmcl.2009.09.018 | Tyrosinase | 1 |
Data from ChEMBL 36 via Core Engine