Compound Detail
CHEMBL558409
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CC(C)c1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C.Cl
Basic Information
| ChEMBL ID | CHEMBL558409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHBKGQQYJRKKTO-OHMAQCHHSA-N |
| Parent Compound | CHEMBL1196857 |
| Active Moiety | CHEMBL1196857 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
4.80
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4780 | IC50 | 5.08 | 5.08 | 8380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 8380.0 | nM | 5.08 | Inhibition of Torpedo californica AChE | 16913695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913695 | 10.1021/jm060293s | Acetylcholinesterase | 2 |
Data from ChEMBL 36 via Core Engine