Compound Detail
CHEMBL413039
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CC(=O)O[C@H]1[C@@H](NC(=O)c2ccccc2)[C@@H](O)C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL413039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUFTXDSOJLKZCI-JHSINFGJSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
524.8
MW (Da)
4.91
ALogP
5
HBA
2
HBD
78.9
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.75
Ki 2 meas. best 4.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 4.75 | 4.75 | 17990.0 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 4.69 | 4.69 | 20300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 17990.0 | nM | 4.75 | In vitro anticholinesterase activity against butyrylcholinesterase from torpedo ... | 14584959 |
| Cholinesterase | Ki | = | 20300.0 | nM | 4.69 | In vitro binding affinity was determined against butyrylcholinesterase from torp... | 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