Compound Detail
CHEMBL267841
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[Br-].[Br-].[Br-].c1ccc(-c2ccc[n+](CCCCCc3cc(CCCCC[n+]4cccc(-c5ccccc5)c4)cc(CCCCC[n+]4cccc(-c5ccccc5)c4)c3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL267841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLVIOQRWSIOKQF-UHFFFAOYSA-K |
| Parent Compound | CHEMBL1182811 |
| Active Moiety | CHEMBL1182811 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
751.1
MW (Da)
11.79
ALogP
0
HBA
0
HBD
11.6
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha9/alpha10 CHEMBL2109238 | IC50 | 9.25 | 9.25 | 0.6 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha9/alpha10 | IC50 | = | 0.56 | nM | 9.25 | Antagonist activity at alpha9/alpha10 nAChR expressed in Xenopus oocyte assessed... | 21397497 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 8.8 | nM | 8.06 | Antagonist activity at alpha7 nAChR expressed in Xenopus oocyte assessed as inhi... | 21397497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21397497 | 10.1016/j.bmcl.2011.02.043 | Neuronal acetylcholine receptor; alpha9/alpha10 | 2 |
| 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 |
| 17977723 | 10.1016/j.bmcl.2007.10.062 | Unchecked | 1 |
| 21397497 | 10.1016/j.bmcl.2011.02.043 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 21397497 | 10.1016/j.bmcl.2011.02.043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine