Compound Detail
CHEMBL4287482
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CC1(C)O[C@H]2[C@@H](O1)[C@@H](CNCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O[C@@H]1OC(C)(C)O[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4287482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANOIQFSYCVDWMA-HPLFBIAMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
567.8
MW (Da)
5.85
ALogP
8
HBA
2
HBD
83.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3198 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Cholinesterase CHEMBL2528 | IC50 | 7.43 | 7.43 | 36.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4.8 | nM | 8.32 | Inhibition of AChE in Swiss Webster mouse cerebral homogenate using acetylthioch... | 30340901 |
| Cholinesterase | IC50 | = | 36.7 | nM | 7.43 | Inhibition of BuChE in Swiss Webster mouse whole blood serum using butyrylthioch... | 30340901 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30340901 | 10.1016/j.bmc.2018.10.003 | Acetylcholinesterase | 1 |
| 30340901 | 10.1016/j.bmc.2018.10.003 | Cholinesterase | 1 |
| 30340901 | 10.1016/j.bmc.2018.10.003 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine