Compound Detail
CHEMBL435849
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CCCCS(=O)(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL435849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZMRHIFWGDQBBK-PKTZIBPZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
591.8
MW (Da)
3.91
ALogP
8
HBA
0
HBD
96.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.2 | nM | 9.7 | Binding affinity against human cloned Muscarinic acetylcholine receptor M2. | 11859004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11859004 | 10.1016/s0960-894x(02)00023-9 | Muscarinic acetylcholine receptor M2 | 1 |
| 11859004 | 10.1016/s0960-894x(02)00023-9 | Muscarinic acetylcholine receptor M1 | 1 |
Data from ChEMBL 36 via Core Engine