Compound Detail
CHEMBL451442
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C(#Cc1cc(C#CCCC[n+]2cccc(-c3ccccc3)c2)c(C#CCCC[n+]2cccc(-c3ccccc3)c2)cc1C#CCCC[n+]1cccc(-c2ccccc2)c1)CCC[n+]1cccc(-c2ccccc2)c1.[Br-].[Br-].[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL451442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLEVROFVYYLGSF-UHFFFAOYSA-J |
| Parent Compound | CHEMBL1186138 |
| Active Moiety | CHEMBL1186138 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
959.3
MW (Da)
12.83
ALogP
0
HBA
0
HBD
15.5
PSA (Ų)
0.05
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha9/alpha10 CHEMBL2109238 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | IC50 | 6.73 | 6.73 | 185.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha9/alpha10 | IC50 | = | 1.7 | nM | 8.77 | Antagonist activity at alpha9/alpha10 nAChR expressed in Xenopus oocyte assessed... | 21397497 |
| Unchecked | IC50 | = | 120.0 | nM | 6.92 | Inhibition of muscle nAChR | 21397497 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 185.0 | nM | 6.73 | Antagonist activity at alpha7 nAChR expressed in Xenopus oocyte assessed as inhi... | 21397497 |
| Neuronal acetylcholine receptor; alpha3/beta4 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of alpha3beta4 nAChR | 21397497 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of alpha4beta2 nAChR | 21397497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21397497 | 10.1016/j.bmcl.2011.02.043 | Rattus norvegicus | 4 |
| 21397497 | 10.1016/j.bmcl.2011.02.043 | Neuronal acetylcholine receptor; alpha9/alpha10 | 2 |
| 18851914 | 10.1016/j.bmcl.2008.09.084 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 18851914 | 10.1016/j.bmcl.2008.09.084 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 18851914 | 10.1016/j.bmcl.2008.09.084 | 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 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 21397497 | 10.1016/j.bmcl.2011.02.043 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 21397497 | 10.1016/j.bmcl.2011.02.043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine