Compound Detail
CHEMBL4878138
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Basic Information
| ChEMBL ID | CHEMBL4878138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PANKQRNYRQICKA-DHUJRADRSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
740.3
MW (Da)
5.83
ALogP
9
HBA
6
HBD
165.2
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Ki 2 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.3 | 9.2 | 0.5 | 2 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 0.1585 | nM | 9.8 | Displacement of 125I-cyanopindolol from human adrenergic beta2 receptor | 33753262 |
| Unchecked | IC50 | = | 0.5012 | nM | 9.3 | Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ... | 33753262 |
| Unchecked | IC50 | = | 0.7943 | nM | 9.1 | Agonist activity at muscarinic M3 receptor in guinea pig trachea assessed as inh... | 33753262 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 3.981 | nM | 8.4 | Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor | 33753262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33753262 | 10.1016/j.bmcl.2021.127975 | Unchecked | 3 |
| 33753262 | 10.1016/j.bmcl.2021.127975 | ADMET | 2 |
| 33753262 | 10.1016/j.bmcl.2021.127975 | Muscarinic acetylcholine receptor M3 | 1 |
| 33753262 | 10.1016/j.bmcl.2021.127975 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine