Compound Detail
CHEMBL428916
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Basic Information
| ChEMBL ID | CHEMBL428916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDQWDYOIYCCVMX-WLHGVMLRSA-N |
| Parent Compound | CHEMBL1185707 |
| Active Moiety | CHEMBL1185707 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
282.3
MW (Da)
2.82
ALogP
4
HBA
0
HBD
38.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.4
EC50 2 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 5.4 | 5.4 | 4013.0 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 5.26 | 5.26 | 5478.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.21 | 5.21 | 6141.0 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 5.16 | 5.16 | 6885.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.66 | 4.505 | 21877.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 4013.0 | nM | 5.4 | Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells | 17889543 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 5478.0 | nM | 5.26 | Displacement of [3H]QNB from human muscarinic M4 receptor expressed in CHO cells | 17889543 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 6141.0 | nM | 5.21 | Displacement of [3H]QNB from human muscarinic M1 receptor expressed in CHO cells | 17889543 |
| Muscarinic acetylcholine receptor M5 | Ki | = | 6885.0 | nM | 5.16 | Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells | 17889543 |
| Unchecked | EC50 | = | 21877.62 | nM | 4.66 | Agonist activity at muscarinic M2 receptor in electrically stimulated guinea-pig... | 17889543 |
| Unchecked | EC50 | = | 44668.36 | nM | 4.35 | Agonist activity at muscarinic M1 receptor in electrically stimulated New Zealan... | 17889543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17889543 | 10.1016/j.bmc.2007.09.003 | Unchecked | 8 |
| 17889543 | 10.1016/j.bmc.2007.09.003 | Muscarinic acetylcholine receptor M3 | 3 |
| 17889543 | 10.1016/j.bmc.2007.09.003 | Muscarinic acetylcholine receptor M1 | 1 |
| 17889543 | 10.1016/j.bmc.2007.09.003 | Muscarinic acetylcholine receptor M2 | 1 |
| 17889543 | 10.1016/j.bmc.2007.09.003 | Muscarinic acetylcholine receptor M4 | 1 |
| 17889543 | 10.1016/j.bmc.2007.09.003 | Muscarinic acetylcholine receptor M5 | 1 |
Data from ChEMBL 36 via Core Engine