Compound Detail
CHEMBL454767
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
[Br-].[Br-].[Br-].[Br-].c1ccc(-c2ccc[n+](CCCCCc3cc(CCCCC[n+]4cccc(-c5ccccc5)c4)c(CCCCC[n+]4cccc(-c5ccccc5)c4)cc3CCCCC[n+]3cccc(-c4ccccc4)c3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL454767 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSRKDBFEHMRTCO-UHFFFAOYSA-J |
| Parent Compound | CHEMBL1186222 |
| Active Moiety | CHEMBL1186222 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
975.4
MW (Da)
15.16
ALogP
0
HBA
0
HBD
15.5
PSA (Ų)
0.03
QED
2
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha9/alpha10 CHEMBL2109238 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha9/alpha10 | IC50 | = | 5.4 | nM | 8.27 | Antagonist activity at alpha9/alpha10 nAChR expressed in Xenopus oocyte assessed... | 21397497 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 99.0 | nM | 7.0 | 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 |
| 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 |
Data from ChEMBL 36 via Core Engine