Compound Detail
CHEMBL3629353
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O=C(Nc1ccccc1-c1ccc(O)c(Cl)c1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL3629353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHHHPTFIRLSTIA-DHUJRADRSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
691.3
MW (Da)
7.33
ALogP
8
HBA
6
HBD
147.2
PSA (Ų)
0.07
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.43
Ki 1 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.43 | 8.43 | 3.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 23.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 1.95 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.73 | nM | 9.14 | Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 recepto... | 26471092 |
| Beta-2 adrenergic receptor | EC50 | = | 3.7 | nM | 8.43 | Agonist activity at human beta2 adrenoceptor expressed in CHO cells assessed as ... | 26471092 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26471092 | 10.1016/j.bmcl.2015.10.008 | Beta-2 adrenergic receptor | 2 |
| 26471092 | 10.1016/j.bmcl.2015.10.008 | Muscarinic acetylcholine receptor M3 | 2 |
| 26471092 | 10.1016/j.bmcl.2015.10.008 | Liver microsome | 2 |
Data from ChEMBL 36 via Core Engine