Compound Detail
CHEMBL1202004
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CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1202004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUNNTHPNJWRDSI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL131846 |
| Active Moiety | CHEMBL131846 |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
871.2
MW (Da)
9.35
ALogP
8
HBA
4
HBD
129.4
PSA (Ų)
0.04
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.25
Kd 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL309 | Ki | 9.25 | 9.25 | 0.6 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Kd | 8.82 | 8.82 | 1.5 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL317 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 7.83 | 7.83 | 14.8 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | Kd | 6.95 | 6.95 | 112.2 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL320 | Ki | 6.94 | 6.94 | 114.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.5623 | nM | 9.25 | Inhibition of [3H]NMS binding to rat heart Muscarinic acetylcholine receptor M2 | 9767650 |
| Muscarinic acetylcholine receptor M2 | Kd | = | 1.514 | nM | 8.82 | Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in is... | 9767650 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 2.818 | nM | 8.55 | Inhibition of NG 108-15 binding to Muscarinic acetylcholine receptor M4 | 9767650 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 14.79 | nM | 7.83 | Binding affinity for rat cortex Muscarinic acetylcholine receptor M1 | 9767650 |
| Muscarinic acetylcholine receptor M3 | Kd | = | 112.2 | nM | 6.95 | Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in is... | 9767650 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 114.82 | nM | 6.94 | Inhibition of [3H]NMS binding to rat submaxillary gland Muscarinic acetylcholine... | 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