Compound Detail
CHEMBL269592
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CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL269592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTYYFVPOZUEIJQ-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1182845 |
| Active Moiety | CHEMBL1182845 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
676.9
MW (Da)
7.01
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
EC50 1 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL4781 | EC50 | 8.11 | 8.11 | 7.8 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.37 | 5.37 | 4270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | EC50 | = | 7.762 | nM | 8.11 | Effective concentration required to inhibit dissociation of [3H]NMS from porcine... | 12620079 |
| Plasmodium falciparum | IC50 | = | 400.0 | nM | 6.4 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 20382538 |
| Trypanosoma brucei brucei | IC50 | = | 4270.0 | nM | 5.37 | 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 |
| 20382538 | 10.1016/j.bmc.2010.03.067 | Plasmodium falciparum | 2 |
| 17239596 | 10.1016/j.bmcl.2006.12.088 | Trypanosoma brucei brucei | 1 |
| 17239596 | 10.1016/j.bmcl.2006.12.088 | ADMET | 1 |
| 20382538 | 10.1016/j.bmc.2010.03.067 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine