Compound Detail
CHEMBL4874819
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O=C(NC(c1ccccc1)c1cccc(OCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
Basic Information
| ChEMBL ID | CHEMBL4874819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFSMAQQMDBOIHL-HEVKVOQNSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
640.8
MW (Da)
5.02
ALogP
8
HBA
5
HBD
136.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Ki 2 meas. best 10.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 10.6 | 10.6 | 0.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.0 | 8.75 | 1.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 0.02512 | nM | 10.6 | Displacement of 125I-cyanopindolol from human adrenergic beta2 receptor | 33753262 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.3981 | nM | 9.4 | Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor | 33753262 |
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Agonist activity at muscarinic M3 receptor in guinea pig trachea assessed as inh... | 33753262 |
| Unchecked | IC50 | = | 3.162 | nM | 8.5 | Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ... | 33753262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33753262 | 10.1016/j.bmcl.2021.127975 | Unchecked | 3 |
| 33753262 | 10.1016/j.bmcl.2021.127975 | ADMET | 2 |
| 33753262 | 10.1016/j.bmcl.2021.127975 | Muscarinic acetylcholine receptor M3 | 1 |
| 33753262 | 10.1016/j.bmcl.2021.127975 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine