Compound Detail
CHEMBL1773266
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CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)ccc1O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL1773266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFWQOMWVGRRQSE-VQOCUYOESA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
712.0
MW (Da)
7.33
ALogP
8
HBA
5
HBD
131.4
PSA (Ų)
0.05
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.24
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.24 | 8.24 | 5.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 57.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.99 | nM | 9.0 | Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expre... | 21075627 |
| Beta-2 adrenergic receptor | EC50 | = | 5.7 | nM | 8.24 | Agonist activity at human beta2 adrenergic receptor expressed in CHO cells asses... | 21075627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21075627 | 10.1016/j.bmcl.2010.10.132 | Muscarinic acetylcholine receptor M3 | 2 |
| 21075627 | 10.1016/j.bmcl.2010.10.132 | Beta-2 adrenergic receptor | 2 |
| 21075627 | 10.1016/j.bmcl.2010.10.132 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine