Compound Detail
CHEMBL5203937
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Cn1nc(C(=O)O)cc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL5203937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNOKODMLZOKTKP-DQEYMECFSA-N |
1
Targets
1
Activities
1
Assay Types
10
PK Parameters
13
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
3.61
ALogP
7
HBA
2
HBD
105.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 7.4 | 7.4 | 39.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6465.0 | hr.ng/g | Cavia porcellus |
| AUC | 179.0 | ng.hr.mL-1 | Cavia porcellus |
| AUC | 296.0 | ng.hr.mL-1 | Cavia porcellus |
| AUClast | 6226.0 | hr.ng/g | Cavia porcellus |
| Cmax | 1450.0 | ng/g | Cavia porcellus |
| Cmax | 41.7 | ng/g | Cavia porcellus |
| T1/2 | 5.26 | hr | Cavia porcellus |
| T1/2 | 20.7 | hr | Cavia porcellus |
| Tmax | 0.083 | hr | Cavia porcellus |
| Tmax | 0.083 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 39.81 | nM | 7.4 | Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor express... | 35901125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35901125 | 10.1021/acs.jmedchem.2c00609 | ADMET | 14 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Trachea | 3 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Unchecked | 2 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Muscarinic acetylcholine receptor M3 | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Sodium channel protein type 5 subunit alpha | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | D(2) dopamine receptor | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | 5-hydroxytryptamine receptor 1B | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | 5-hydroxytryptamine receptor 2A | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | 5-hydroxytryptamine receptor 2C | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Sodium-dependent serotonin transporter | 1 |
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Voltage-gated L-type calcium channel | 1 |
Data from ChEMBL 36 via Core Engine