Compound Detail
CHEMBL3219048
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CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL3219048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKHXRZSJUJKIDV-UMSFTDKQSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
703.3
MW (Da)
6.47
ALogP
9
HBA
6
HBD
160.5
PSA (Ų)
0.07
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.7
Ki 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.0 | 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 | = | 1.1 | nM | 8.96 | Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 recept... | - |
| Beta-2 adrenergic receptor | EC50 | = | 20.0 | nM | 7.7 | Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C1MD00140J | Liver microsome | 2 |
| - | 10.1039/C1MD00140J | Beta-2 adrenergic receptor | 1 |
| - | 10.1039/C1MD00140J | Muscarinic acetylcholine receptor M3 | 1 |
| - | 10.1039/C1MD00140J | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine