Compound Detail
CHEMBL440054
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CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN(C)CCCCCCCCCCCCN(C)CCC(=O)N1CCC[C@@H]2[C@H]3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
Basic Information
| ChEMBL ID | CHEMBL440054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUYZMCKAYFZSRO-OGOZHRJYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
849.2
MW (Da)
8.22
ALogP
6
HBA
2
HBD
112.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 7.64 | 7.64 | 23.1 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 4.05 | 4.05 | 88400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 23.1 | nM | 7.64 | Inhibition of AChE in rat cortex at pH 5 | 17126020 |
| Butyrylcholinesterase | IC50 | = | 88400.0 | nM | 4.05 | Inhibition of BuChE in rat serum | 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