Compound Detail
CHEMBL74141
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6ccc(F)c7ccccc67)CC5)CC4)OCCO3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL74141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJXHLUCVCZEBHY-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names
Molecular Properties
658.8
MW (Da)
6.04
ALogP
7
HBA
0
HBD
85.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 9.29 | 9.29 | 0.5 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 603.0 | ng.hr.mL-1 | - |
| AUC | 603.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 743.0 | ng.hr.mL-1 | Cercopithecidae |
| AUC | 603.0 | ng.hr.mL-1 | Rattus norvegicus |
| F | 44.0 | % | Rattus norvegicus |
| F | 9.0 | % | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.51 | nM | 9.29 | Antagonistic activity against muscarinic acetylcholine receptor M2 | 11527721 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.51 | nM | 9.29 | Binding affinity for human Muscarinic acetylcholine receptor M2 | 12459007 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.51 | nM | 9.29 | Antagonist activity at muscarinic M2 receptor (unknown origin) assessed as inhib... | 34213340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12419388 | 10.1016/s0960-894x(02)00742-4 | ADMET | 3 |
| 12459007 | 10.1021/jm0255163 | Rattus norvegicus | 3 |
| 12419388 | 10.1016/s0960-894x(02)00742-4 | Rattus norvegicus | 2 |
| 11527721 | 10.1016/s0960-894x(01)00435-8 | Muscarinic acetylcholine receptor M1 | 2 |
| 11527721 | 10.1016/s0960-894x(01)00435-8 | ADMET | 2 |
| 11527721 | 10.1016/s0960-894x(01)00435-8 | Rattus norvegicus | 2 |
| 12419388 | 10.1016/s0960-894x(02)00742-4 | No relevant target | 1 |
| 11527721 | 10.1016/s0960-894x(01)00435-8 | Muscarinic acetylcholine receptor M2 | 1 |
| 11527721 | 10.1016/s0960-894x(01)00435-8 | No relevant target | 1 |
| 12459007 | 10.1021/jm0255163 | Muscarinic acetylcholine receptor M2 | 1 |
| 12459007 | 10.1021/jm0255163 | No relevant target | 1 |
| 12459007 | 10.1021/jm0255163 | Muscarinic acetylcholine receptor M1 | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Muscarinic acetylcholine receptor M2 | 1 |
Data from ChEMBL 36 via Core Engine