Compound Detail
CHEMBL40554
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Basic Information
| ChEMBL ID | CHEMBL40554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDKOMKXCUXCQBS-UHFFFAOYSA-O |
5
Targets
8
Activities
1
Assay Types
1
PK Parameters
17
Publications
0
Known Names
Molecular Properties
281.8
MW (Da)
2.60
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.71 | 5.71 | 1949.8 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 5.62 | 5.62 | 2398.8 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.49 | 5.49 | 3235.9 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 5.42 | 5.42 | 3801.9 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 5.04 | 5.04 | 9120.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| KA | 8.75 | uM | Oryctolagus cuniculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | Ki | = | 1949.84 | nM | 5.71 | Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... | 18543900 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 2398.83 | nM | 5.62 | Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells... | 18543900 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 3235.94 | nM | 5.49 | Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells... | 18543900 |
| Muscarinic acetylcholine receptor M5 | Ki | = | 3801.89 | nM | 5.42 | Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells... | 18543900 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 9120.11 | nM | 5.04 | Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells... | 18543900 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18543900 | 10.1021/jm800145d | Unchecked | 2 |
| 9703467 | 10.1021/jm9708588 | Rattus norvegicus | 2 |
| 1379640 | 10.1021/jm00093a011 | Rattus norvegicus | 2 |
| 2472484 | 10.1021/jm00127a031 | Muscarinic acetylcholine receptor | 1 |
| 18543900 | 10.1021/jm800145d | Muscarinic acetylcholine receptor M5 | 1 |
| 18543900 | 10.1021/jm800145d | Muscarinic acetylcholine receptor M4 | 1 |
| 18543900 | 10.1021/jm800145d | Muscarinic acetylcholine receptor M3 | 1 |
| 18543900 | 10.1021/jm800145d | Muscarinic acetylcholine receptor M2 | 1 |
| 18543900 | 10.1021/jm800145d | Muscarinic acetylcholine receptor M1 | 1 |
| 1379640 | 10.1021/jm00093a011 | Muscarinic acetylcholine receptor M1 | 1 |
| 9703467 | 10.1021/jm9708588 | Muscarinic acetylcholine receptor M1 | 1 |
| 2472484 | 10.1021/jm00127a031 | Rattus norvegicus | 1 |
| 9703467 | 10.1021/jm9708588 | Muscarinic receptor M2 and M3 | 1 |
| 9703467 | 10.1021/jm9708588 | Unchecked | 1 |
| 9703467 | 10.1021/jm9708588 | Muscarinic receptor M1 and M2 | 1 |
| 9703467 | 10.1021/jm9708588 | Muscarinic acetylcholine receptor M3 | 1 |
| 9703467 | 10.1021/jm9708588 | Muscarinic acetylcholine receptor M2 | 1 |
Data from ChEMBL 36 via Core Engine