Compound Detail
CHEMBL1683935
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O=CNc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL1683935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBYLWRAVITWHBW-DHUJRADRSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
616.8
MW (Da)
6.69
ALogP
7
HBA
5
HBD
123.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.85
EC50 1 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.85 | 9.85 | 0.1 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.59 | 8.59 | 2.6 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.14 | nM | 9.85 | Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor afte... | 21310610 |
| Beta-2 adrenergic receptor | EC50 | = | 2.6 | nM | 8.59 | Agonist activity at human beta2-adrenoceptor expressed in HEK cells assessed as ... | 21310610 |
| Beta-2 adrenergic receptor | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]-dihydroalprenolol from human beta2-adrenoceptor expressed i... | 21310610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21310610 | 10.1016/j.bmcl.2011.01.043 | Beta-2 adrenergic receptor | 2 |
| 21310610 | 10.1016/j.bmcl.2011.01.043 | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine