Compound Detail
CHEMBL1204112
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C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3OCCCO3)cc2)cc1)CC1OCCCO1.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL1204112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POHVXWMJYSDFEE-UHFFFAOYSA-L |
| Parent Compound | CHEMBL289342 |
| Active Moiety | CHEMBL289342 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.7
MW (Da)
3.40
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4768 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 3.0 | nM | 8.52 | Concentration required to inhibit hydrolytic activity of bovine erythrocyte acet... | 2033583 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2033583 | 10.1021/jm00109a009 | Mus musculus | 3 |
| 2033583 | 10.1021/jm00109a009 | Acetylcholinesterase | 1 |
| 2033583 | 10.1021/jm00109a009 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine