Compound Detail
CHEMBL424100
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C/C(=C\C(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)N(C)C)=CC[C@@H]32)C1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL424100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWTGOLYEGGOWMU-KFDGPNQLSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
468.8
MW (Da)
6.94
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.44
Ki 2 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.44 | 5.44 | 3650.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.21 | 5.21 | 6165.9 | 1 |
| Acetylcholinesterase CHEMBL4780 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 5.04 | 5.04 | 9100.0 | 1 |
| Acetylcholinesterase CHEMBL4780 | Ki | 4.97 | 4.97 | 10700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 3650.0 | nM | 5.44 | In vitro anticholinesterase activity against butyrylcholinesterase from torpedo ... | 14584959 |
| Acetylcholinesterase | IC50 | = | 6200.0 | nM | 5.21 | In vitro anticholinesterase activity was determined against acetylcholinesterase... | 14584959 |
| Acetylcholinesterase | IC50 | = | 6165.95 | nM | 5.21 | Compound was tested for the in silico inhibition of acetylcholinesterase | 14643329 |
| Cholinesterase | Ki | = | 9100.0 | nM | 5.04 | In vitro binding affinity was determined against butyrylcholinesterase from torp... | 14584959 |
| Acetylcholinesterase | Ki | = | 10700.0 | nM | 4.97 | In vitro binding affinity was determined against acetylcholinesterase from torpe... | 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