Compound Detail
CHEMBL413243
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CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCN(C)Cc1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL413243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMGQDRKIBLYRBN-UNPBUSPFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
5.87
ALogP
4
HBA
1
HBD
59.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 7.25 | 7.25 | 56.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 56.5 | nM | 7.25 | 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 | Unchecked | 1 |
| 17126020 | 10.1016/j.bmc.2006.11.009 | Butyrylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine