Compound Detail
CHEMBL397306
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Cc1cccc[n+]1CCCC#Cc1cc(C#CCCC[n+]2ccccc2C)cc(C#CCCC[n+]2ccccc2C)c1.[Br-].[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL397306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKGQXDBJMCFBLN-UHFFFAOYSA-K |
| Parent Compound | CHEMBL1185197 |
| Active Moiety | CHEMBL1185197 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
552.8
MW (Da)
5.97
ALogP
0
HBA
0
HBD
11.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Antagonist activity at nAChR in rat striatal slices assessed as inhibition of ni... | 17977723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17977723 | 10.1016/j.bmcl.2007.10.062 | Unchecked | 3 |
| 17977723 | 10.1016/j.bmcl.2007.10.062 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 17977723 | 10.1016/j.bmcl.2007.10.062 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine