Compound Detail
CHEMBL421920
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C/C=C(\C)C(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]34)[C@@]2(C)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL421920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDWARQARJPJBNM-MZHFMOSXSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
4.56
ALogP
5
HBA
2
HBD
78.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 4.74 | 4.74 | 18200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 18200.0 | nM | 4.74 | In vitro anticholinesterase activity against butyrylcholinesterase from torpedo ... | 14584959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14584959 | 10.1021/jm0309194 | Acetylcholinesterase | 2 |
| 14584959 | 10.1021/jm0309194 | Cholinesterase | 2 |
| 14643329 | 10.1016/j.bmcl.2003.09.034 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine