Compound Detail
CHEMBL3426689
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COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3426689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOJOFEOZEAFAIH-DHUJRADRSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
705.8
MW (Da)
5.77
ALogP
9
HBA
6
HBD
165.2
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.3
Ki 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 0.5012 | nM | 9.3 | Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells as... | 25629394 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 1.585 | nM | 8.8 | Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cell... | 25629394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25629394 | 10.1021/jm501915g | Cavia porcellus | 2 |
| 25629394 | 10.1021/jm501915g | Unchecked | 1 |
| 25629394 | 10.1021/jm501915g | Beta-2 adrenergic receptor | 1 |
| 25629394 | 10.1021/jm501915g | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine