Compound Detail
CHEMBL4854091
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O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
Basic Information
| ChEMBL ID | CHEMBL4854091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAQVPJZBCVDTKY-UZGNFBRWSA-N |
3
Targets
6
Activities
2
Assay Types
11
PK Parameters
9
Publications
0
Known Names
Molecular Properties
688.8
MW (Da)
5.59
ALogP
8
HBA
5
HBD
136.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.9
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.9 | 9.9 | 0.1 | 2 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 9.6 | 9.6 | 0.3 | 2 |
| Unchecked CHEMBL612545 | IC50 | 9.3 | 9.2 | 0.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.g-1 | Rattus norvegicus |
| Fu | 0.98 | - | Homo sapiens |
| Fu | 0.99 | - | Cavia porcellus |
| Fu | 0.98 | - | Rattus norvegicus |
| T1/2 | 3.6 | hr | Homo sapiens |
| T1/2 | 3.333 | hr | Rattus norvegicus |
| T1/2 | 1.167 | hr | Cavia porcellus |
| T1/2 | 3.333 | hr | Rattus norvegicus |
| T1/2 | 3.6 | hr | Homo sapiens |
| T1/2 | 1.167 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.1259 | nM | 9.9 | Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor | 33753262 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.1259 | nM | 9.9 | Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor express... | 35901125 |
| Beta-2 adrenergic receptor | Ki | = | 0.2512 | nM | 9.6 | Displacement of 125I-cyanopindolol from human adrenergic beta2 receptor | 33753262 |
| Beta-2 adrenergic receptor | Ki | = | 0.2512 | nM | 9.6 | Displacement of 125I-cyanopindolol from human beta2 adrenoceptor expressed in CH... | 35901125 |
| Unchecked | IC50 | = | 0.5012 | nM | 9.3 | Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ... | 33753262 |
| Unchecked | IC50 | = | 0.7943 | nM | 9.1 | Agonist activity at muscarinic M3 receptor in guinea pig trachea assessed as inh... | 33753262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33753262 | 10.1016/j.bmcl.2021.127975 | ADMET | 14 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | ADMET | 14 |
| 33753262 | 10.1016/j.bmcl.2021.127975 | Unchecked | 11 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Unchecked | 4 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Trachea | 2 |
| 33753262 | 10.1016/j.bmcl.2021.127975 | Muscarinic acetylcholine receptor M3 | 1 |
| 33753262 | 10.1016/j.bmcl.2021.127975 | Beta-2 adrenergic receptor | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Muscarinic acetylcholine receptor M3 | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine