Compound Detail
CHEMBL5555744
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O=C(NCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(COc2cccc([C@@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL5555744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDKPUEPPLMNTGG-AFRCBTSSSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
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 10.7
Ki 2 meas. best 10.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trachea CHEMBL4296541 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 10.5 | 10.5 | 0.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL5414 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trachea | IC50 | = | 0.01995 | nM | 10.7 | Inhibition of carbachol-induced smooth muscle contraction in male albino Dunkin-... | 38857426 |
| Beta-2 adrenergic receptor | Ki | = | 0.03162 | nM | 10.5 | Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as i... | 38857426 |
| Beta-2 adrenergic receptor | IC50 | = | 0.1995 | nM | 9.7 | Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig ... | 38857426 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 3.162 | nM | 8.5 | Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic ... | 38857426 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 5.012 | nM | 8.3 | Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trac... | 38857426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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