Compound Detail
CHEMBL2206124
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COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(C)c4)cc3)c(=O)oc12.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL2206124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTGNBOXYVBCNBC-RRABGKBLSA-M |
| Parent Compound | CHEMBL2220108 |
| Active Moiety | CHEMBL2220108 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
4.34
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.20
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.95 | 4.95 | 11200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by E... | 23140986 |
| Cholinesterase | IC50 | = | 11200.0 | nM | 4.95 | Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by ... | 23140986 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23140986 | 10.1016/j.bmc.2012.08.052 | NON-PROTEIN TARGET | 1 |
| 23140986 | 10.1016/j.bmc.2012.08.052 | Radical scavenging activity | 1 |
| 23140986 | 10.1016/j.bmc.2012.08.052 | Unchecked | 1 |
| 23140986 | 10.1016/j.bmc.2012.08.052 | Cholinesterase | 1 |
| 23140986 | 10.1016/j.bmc.2012.08.052 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine