Compound Detail
CHEMBL5557828
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COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
Basic Information
| ChEMBL ID | CHEMBL5557828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEAHWTUOXGWPGA-MQYYMTMWSA-N |
4
Targets
4
Activities
2
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
855.0
MW (Da)
5.96
ALogP
11
HBA
6
HBD
182.7
PSA (Ų)
0.04
QED
4
Ro5 Violations
19
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.9
Ki 2 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL5414 | IC50 | 10.9 | 10.9 | 0.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 10.7 | 10.7 | 0.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | IC50 | 9.9 | 9.9 | 0.1 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 9.4 | 9.4 | 0.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4833 | hr | Cavia porcellus |
| T1/2 | 4.0 | hr | Homo sapiens |
| T1/2 | 3.95 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Homo sapiens |
| T1/2 | 0.6 | hr | Rattus norvegicus |
| T1/2 | 0.1 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | IC50 | = | 0.01259 | nM | 10.9 | Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig ... | 38857426 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.01995 | nM | 10.7 | Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic ... | 38857426 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 0.1259 | nM | 9.9 | Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trac... | 38857426 |
| Beta-2 adrenergic receptor | Ki | = | 0.3981 | nM | 9.4 | Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as i... | 38857426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38857426 | 10.1021/acs.jmedchem.4c00298 | ADMET | 8 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Muscarinic acetylcholine receptor M3 | 2 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Beta-2 adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine