Compound Detail
CHEMBL413018
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CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN(C)CCCN(C)CCN1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
Basic Information
| ChEMBL ID | CHEMBL413018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEPMXKVQYFUXLU-YEUCHJDASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
667.0
MW (Da)
4.88
ALogP
6
HBA
2
HBD
78.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 6.38 | 6.38 | 416.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 416.0 | nM | 6.38 | Inhibition of AChE in rat cortex at pH 5 | 17126020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17126020 | 10.1016/j.bmc.2006.11.009 | Acetylcholinesterase | 1 |
| 17126020 | 10.1016/j.bmc.2006.11.009 | Butyrylcholinesterase | 1 |
| 17126020 | 10.1016/j.bmc.2006.11.009 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine