Compound Detail
CHEMBL6067691
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O=C(c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CCC(c2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL6067691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKRZFUUGOIWNNT-HWPOXGSQSA-N |
4
Targets
4
Activities
2
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
849.0
MW (Da)
6.81
ALogP
9
HBA
5
HBD
155.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.2
Ki 2 meas. best 10.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 10.2 | 10.2 | 0.1 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Beta-2 adrenergic receptor CHEMBL5414 | IC50 | 9.2 | 9.2 | 0.6 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.9 | hr | Cavia porcellus |
| T1/2 | 3.0 | hr | Homo sapiens |
| T1/2 | 2.467 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Homo sapiens |
| T1/2 | 0.5333 | hr | Rattus norvegicus |
| T1/2 | 0.2667 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.0631 | nM | 10.2 | Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic ... | 38857426 |
| Beta-2 adrenergic receptor | Ki | = | 0.3981 | nM | 9.4 | Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as i... | 38857426 |
| Beta-2 adrenergic receptor | IC50 | = | 0.631 | nM | 9.2 | Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig ... | 38857426 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 1.995 | nM | 8.7 | 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 | 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