Compound Detail
CHEMBL342245
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C/C=C(\C)C(=O)N[C@H]1C(OC(C)=O)C[C@@]2(C)C(CC[C@H]3C4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)[C@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL342245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHJJWNZZBFZGIB-GOBYDMEKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
542.8
MW (Da)
5.05
ALogP
6
HBA
1
HBD
84.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 4.3 | 4.3 | 50118.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 50118.72 | nM | 4.3 | Compound was tested for the in silico inhibition of acetylcholinesterase | 14643329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14643329 | 10.1016/j.bmcl.2003.09.034 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine