Compound Detail
CHEMBL3629359
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O=c1ccc2c([C@@H](O)CNCCCCCCCCCN3CCC(Cn4cnc([C@](O)(c5ccccc5)C5CCCCC5)n4)CC3)ccc(O)c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL3629359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIFRXMWKDXCKDK-IOPIWRGFSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
699.0
MW (Da)
6.41
ALogP
9
HBA
5
HBD
139.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.85
Ki 1 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 133.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 4.633 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 3.7 | nM | 8.43 | Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 recepto... | 26471092 |
| Beta-2 adrenergic receptor | EC50 | = | 14.0 | nM | 7.85 | 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