Compound Detail
CHEMBL1085932
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CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(O)c(O)c(O)c2)C3=O)c1
Basic Information
| ChEMBL ID | CHEMBL1085932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEFMPDZVTZNAQM-MIXAMLLLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
576.6
MW (Da)
5.60
ALogP
9
HBA
4
HBD
137.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.52 | nM | 9.28 | Inhibition of AChE | 20053484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine