Compound Detail
CHEMBL5527960
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CCN1CCC(COC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3cc(OC)c(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3F)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5527960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZWGOQGBHNJGKQ-QOMJPPLOSA-N |
| Parent Compound | CHEMBL6069149 |
| Active Moiety | CHEMBL6069149 |
5
Targets
5
Activities
2
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
810.9
MW (Da)
4.91
ALogP
11
HBA
6
HBD
182.7
PSA (Ų)
0.05
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Ki 2 meas. best 10.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 10.9 | 10.9 | 0.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Trachea CHEMBL4296541 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Beta-2 adrenergic receptor CHEMBL5414 | IC50 | 8.5 | 8.5 | 3.2 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | IC50 | 8.5 | 8.5 | 3.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.667 | hr | Cavia porcellus |
| T1/2 | 4.667 | hr | Homo sapiens |
| T1/2 | 4.667 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Homo sapiens |
| T1/2 | 0.9333 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.01259 | nM | 10.9 | 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 |
| Beta-2 adrenergic receptor | Ki | = | 0.5012 | nM | 9.3 | Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as i... | 38857426 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 3.162 | nM | 8.5 | Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trac... | 38857426 |
| Beta-2 adrenergic receptor | IC50 | = | 3.162 | nM | 8.5 | Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig ... | 38857426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38857426 | 10.1021/acs.jmedchem.4c00298 | ADMET | 10 |
| 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 | 1 |
Data from ChEMBL 36 via Core Engine