Compound Detail
CHEMBL131865
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CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
Basic Information
| ChEMBL ID | CHEMBL131865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZPRVUSSTLSOHX-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
650.0
MW (Da)
6.97
ALogP
7
HBA
3
HBD
106.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.43
Kd 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL309 | Ki | 9.43 | 9.43 | 0.4 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Kd | 9.15 | 9.15 | 0.7 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL317 | Ki | 8.84 | 8.84 | 1.4 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL320 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | Kd | 8.32 | 8.32 | 4.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.3715 | nM | 9.43 | Inhibition of [3H]NMS binding to rat heart Muscarinic acetylcholine receptor M2 | 9767650 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 0.5012 | nM | 9.3 | Binding affinity for rat cortex Muscarinic acetylcholine receptor M1 | 9767650 |
| Muscarinic acetylcholine receptor M2 | Kd | = | 0.7079 | nM | 9.15 | Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in is... | 9767650 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 1.445 | nM | 8.84 | Inhibition of NG 108-15 binding to Muscarinic acetylcholine receptor M4 | 9767650 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 3.02 | nM | 8.52 | Inhibition of [3H]NMS binding to rat submaxillary gland Muscarinic acetylcholine... | 9767650 |
| Muscarinic acetylcholine receptor M3 | Kd | = | 4.786 | nM | 8.32 | Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in is... | 9767650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9767650 | 10.1021/jm981038d | Muscarinic acetylcholine receptor M2 | 2 |
| 9767650 | 10.1021/jm981038d | Muscarinic acetylcholine receptor M3 | 2 |
| 9767650 | 10.1021/jm981038d | Muscarinic acetylcholine receptor M1 | 1 |
| 9767650 | 10.1021/jm981038d | Muscarinic acetylcholine receptor M4 | 1 |
Data from ChEMBL 36 via Core Engine