Compound Detail
CHEMBL1201995
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CN(CCCCCCN)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.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 | CHEMBL1201995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFCMSUAVRUAWBB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL112500 |
| Active Moiety | CHEMBL112500 |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
873.2
MW (Da)
8.22
ALogP
10
HBA
3
HBD
160.3
PSA (Ų)
0.05
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.6
Kd 2 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL276 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Kd | 8.23 | 8.23 | 5.9 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL309 | Ki | 7.89 | 7.89 | 12.9 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.72 | 6.72 | 190.6 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | Kd | 5.81 | 5.81 | 1548.8 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL320 | Ki | 5.17 | 5.17 | 6760.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | Ki | = | 2.512 | nM | 8.6 | Tested for affinity constant against M1 muscarinic receptor in rat cortex using ... | 7932564 |
| Muscarinic acetylcholine receptor M2 | Kd | = | 5.888 | nM | 8.23 | Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium d... | 7932564 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 12.88 | nM | 7.89 | Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]... | 7932564 |
| Unchecked | Ki | = | 190.55 | nM | 6.72 | Tested for affinity constant against M4 muscarinic receptor in NG 108-15 cell ho... | 7932564 |
| Muscarinic acetylcholine receptor M3 | Kd | = | 1548.82 | nM | 5.81 | Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum de... | 7932564 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 6760.83 | nM | 5.17 | Tested for affinity constant against M3 muscarinic receptor in rat submaxillary ... | 7932564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932564 | 10.1021/jm00046a021 | Muscarinic acetylcholine receptor M2 | 2 |
| 7932564 | 10.1021/jm00046a021 | Muscarinic acetylcholine receptor M3 | 2 |
| 7932564 | 10.1021/jm00046a021 | Muscarinic acetylcholine receptor M1 | 1 |
| 7932564 | 10.1021/jm00046a021 | Unchecked | 1 |
| 7932564 | 10.1021/jm00046a021 | Muscarinic acetylcholine receptors; M2 & M3 | 1 |
Data from ChEMBL 36 via Core Engine