Compound Detail
CHEMBL78131
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COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc7cc(F)ccc67)CC5)CC4)OCCO3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL78131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIOVAOKOOPXOIV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
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 1 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 9.09 | 9.09 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.81 | nM | 9.09 | Antagonistic activity against muscarinic acetylcholine receptor M2 | 11527721 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11527721 | 10.1016/s0960-894x(01)00435-8 | Muscarinic acetylcholine receptor M1 | 2 |
| 11527721 | 10.1016/s0960-894x(01)00435-8 | Muscarinic acetylcholine receptor M2 | 1 |
| 11527721 | 10.1016/s0960-894x(01)00435-8 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine