Compound Detail
CHEMBL406691
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Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3cccc4cccc(c34)C1=O)C2=O.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL406691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIGYYRJILXWZQH-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1185313 |
| Active Moiety | CHEMBL1185313 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
640.9
MW (Da)
6.17
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.12
IC50 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL4781 | EC50 | 8.12 | 8.12 | 7.6 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.33 | 5.33 | 4620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | EC50 | = | 7.586 | nM | 8.12 | Effective concentration required to inhibit dissociation of [3H]NMS from porcine... | 12620079 |
| Trypanosoma brucei brucei | IC50 | = | 4620.0 | nM | 5.33 | Antitrypanosomal activity against Trypanosoma brucei brucei after 48 hrs | 17239596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12620079 | 10.1021/jm021017q | Muscarinic acetylcholine receptor M2 | 4 |
| 17239596 | 10.1016/j.bmcl.2006.12.088 | Trypanosoma brucei brucei | 1 |
| 17239596 | 10.1016/j.bmcl.2006.12.088 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine