Compound Detail
CHEMBL4847910
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O=C(N[C@@H](c1ccccc1)c1cccc(OCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
Basic Information
| ChEMBL ID | CHEMBL4847910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DENKZAPZMPGKBS-IUKTVIPNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
654.8
MW (Da)
5.41
ALogP
8
HBA
5
HBD
136.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.9 | 9.9 | 0.1 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 9.3 | 9.3 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.1259 | nM | 9.9 | Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor | 33753262 |
| Beta-2 adrenergic receptor | Ki | = | 0.5012 | nM | 9.3 | Displacement of 125I-cyanopindolol from human adrenergic beta2 receptor | 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