Compound Detail
CHEMBL2042400
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Basic Information
| ChEMBL ID | CHEMBL2042400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEGDVZOKNFCETQ-BAUSSPIASA-M |
| Parent Compound | CHEMBL2078962 |
| Active Moiety | CHEMBL2078962 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
188.3
MW (Da)
0.89
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.2 | 5.2 | 6309.6 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 4.81 | 4.81 | 15488.2 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 4.75 | 4.75 | 17782.8 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 4.6 | 4.6 | 25118.9 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 4.58 | 4.58 | 26302.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 6309.57 | nM | 5.2 | Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expres... | 22243489 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 15488.17 | nM | 4.81 | Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expres... | 22243489 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 17782.79 | nM | 4.75 | Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expres... | 22243489 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 25118.86 | nM | 4.6 | Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expres... | 22243489 |
| Muscarinic acetylcholine receptor M5 | Ki | = | 26302.68 | nM | 4.58 | Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expres... | 22243489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22243489 | 10.1021/jm2013216 | Unchecked | 6 |
| 22243489 | 10.1021/jm2013216 | Muscarinic acetylcholine receptor M5 | 1 |
| 22243489 | 10.1021/jm2013216 | Muscarinic acetylcholine receptor M4 | 1 |
| 22243489 | 10.1021/jm2013216 | Muscarinic acetylcholine receptor M3 | 1 |
| 22243489 | 10.1021/jm2013216 | Muscarinic acetylcholine receptor M2 | 1 |
| 22243489 | 10.1021/jm2013216 | Muscarinic acetylcholine receptor M1 | 1 |
Data from ChEMBL 36 via Core Engine