Compound Detail
CHEMBL138569
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C[N+](C)(CCCCCCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL138569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMFHNVXGGZZORH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1180691 |
| Active Moiety | CHEMBL1180691 |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.7
MW (Da)
5.48
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.16
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.68
Kd 1 meas. best 6.64
Ki 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholine receptor CHEMBL2096975 | Kd | 6.64 | 6.64 | 230.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholine receptor | Kd | = | 230.0 | nM | 6.64 | Compound was evaluated for the binding constant for association with nicotinic a... | 7996555 |
| Unchecked | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of C57BL/6 mouse synaptosomal choline transporter | 17827016 |
| Unchecked | Ki | = | 31000.0 | nM | 4.51 | Inhibition of C57BL/6 mouse synaptosomal choline transporter | 17827016 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17827016 | 10.1016/j.bmc.2007.07.041 | Unchecked | 3 |
| 7996555 | 10.1021/jm00051a021 | Acetylcholine receptor | 2 |
Data from ChEMBL 36 via Core Engine