Compound Detail
CHEMBL5555665
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O=C(NCCCOc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL5555665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGTRJTZMXLDJAT-JUFRVMORSA-N |
5
Targets
5
Activities
2
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
825.0
MW (Da)
5.95
ALogP
10
HBA
6
HBD
173.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.5
Ki 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Beta-2 adrenergic receptor CHEMBL5414 | IC50 | 9.5 | 9.5 | 0.3 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Trachea CHEMBL4296541 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.35 | hr | Cavia porcellus |
| T1/2 | 3.217 | hr | Homo sapiens |
| T1/2 | 2.367 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Homo sapiens |
| T1/2 | 0.45 | hr | Rattus norvegicus |
| T1/2 | 0.08333 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 0.1 | nM | 10.0 | Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as i... | 38857426 |
| Beta-2 adrenergic receptor | IC50 | = | 0.3162 | nM | 9.5 | Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig ... | 38857426 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 0.3981 | nM | 9.4 | Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trac... | 38857426 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.3981 | nM | 9.4 | Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic ... | 38857426 |
| Trachea | IC50 | = | 0.5012 | nM | 9.3 | Inhibition of carbachol-induced smooth muscle contraction in male albino Dunkin-... | 38857426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38857426 | 10.1021/acs.jmedchem.4c00298 | ADMET | 41 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Cavia porcellus | 9 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Muscarinic acetylcholine receptor M3 | 2 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Beta-2 adrenergic receptor | 2 |
| 38857426 | 10.1021/acs.jmedchem.4c00298 | Trachea | 2 |
Data from ChEMBL 36 via Core Engine