Compound Detail
CHEMBL5288285
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CC1(C)O[C@H]2O[C@H](CNCCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1
Basic Information
| ChEMBL ID | CHEMBL5288285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYIWCOZWLUTAQH-GEIIOTBESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
539.8
MW (Da)
5.86
ALogP
7
HBA
3
HBD
84.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3198 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Cholinesterase CHEMBL2528 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2.2 | nM | 8.66 | Inhibition of mouse brain AChE | 35028560 |
| Cholinesterase | IC50 | = | 4.9 | nM | 8.31 | Inhibition of mouse serum BuChE | 35028560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35028560 | 10.1039/D1MD00217A | Acetylcholinesterase | 1 |
| 35028560 | 10.1039/D1MD00217A | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine