Compound Detail
CHEMBL239017
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Basic Information
| ChEMBL ID | CHEMBL239017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJENPBREDFYWBC-WLHGVMLRSA-N |
| Parent Compound | CHEMBL1182447 |
| Active Moiety | CHEMBL1182447 |
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
194.2
MW (Da)
0.93
ALogP
4
HBA
0
HBD
38.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.29
Kd 3 meas. best 5.45
Ki 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.29 | 5.875 | 512.9 | 2 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | EC50 | 6.1 | 6.1 | 794.3 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 5.96 | 5.96 | 1095.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.45 | 5.45 | 3548.1 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.42 | 5.42 | 3796.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | Kd | 4.4 | 4.4 | 39810.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 512.86 | nM | 6.29 | Agonist activity at muscarinic M2 receptor in electrically stimulated guinea-pig... | 17889543 |
| Muscarinic acetylcholine receptor M3 | EC50 | = | 794.33 | nM | 6.1 | Agonist activity at muscarinic M3 receptor in guinea-pig ileum | 17889543 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 1095.0 | nM | 5.96 | Displacement of [3H]QNB from human muscarinic M4 receptor expressed in CHO cells | 17889543 |
| Unchecked | EC50 | = | 3467.37 | nM | 5.46 | Agonist activity at muscarinic M1 receptor in electrically stimulated New Zealan... | 17889543 |
| Unchecked | Kd | = | 3548.13 | nM | 5.45 | Binding affinity to muscarinic M1 receptor in electrically stimulated New Zealan... | 17889543 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 3796.0 | nM | 5.42 | Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells | 17889543 |
| Muscarinic acetylcholine receptor M3 | Kd | = | 39810.72 | nM | 4.4 | Binding affinity to muscarinic M3 receptor in guinea-pig ileum | 17889543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17889543 | 10.1016/j.bmc.2007.09.003 | Unchecked | 6 |
| 17889543 | 10.1016/j.bmc.2007.09.003 | Muscarinic acetylcholine receptor M3 | 4 |
| 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