Compound Detail
CHEMBL599735
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
Cc1cc[n+](CCCc2ccc(-c3ccc(CCC[n+]4ccc(C)c(C)c4)cc3)cc2)cc1C.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL599735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEWKELRRBUPXQP-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1198261 |
| Active Moiety | CHEMBL1198261 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
450.7
MW (Da)
6.43
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha9/alpha10 CHEMBL2109238 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | IC50 | 5.82 | 5.82 | 1510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha9/alpha10 | IC50 | = | 4.2 | nM | 8.38 | Antagonist activity at alpha9/alpha10 nAChR expressed in Xenopus oocyte assessed... | 21397497 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 1510.0 | nM | 5.82 | 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 |
| 20053562 | 10.1016/j.bmcl.2009.12.079 | Unchecked | 1 |
| 21397497 | 10.1016/j.bmcl.2011.02.043 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine