Compound Detail
CHEMBL2206333
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CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC4CCN(CCCC(=O)c5ccccc5C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
Basic Information
| ChEMBL ID | CHEMBL2206333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMZSZJJPCBPLCN-UHFFFAOYSA-N |
1
Targets
5
Activities
4
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
871.2
MW (Da)
8.29
ALogP
9
HBA
1
HBD
143.1
PSA (Ų)
0.03
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.1
EC50 1 meas. best 4.6
IC50 1 meas. best 6.52
Ki 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Kd | 6.1 | 6.1 | 794.3 | 2 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 4.6 | 4.6 | 25118.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | IC50 | = | 300.0 | nM | 6.52 | Antagonist activity at EGFP-fused human M1 receptor N-terminal truncated at 17 r... | 22329602 |
| Muscarinic acetylcholine receptor M1 | Kd | = | 794.33 | nM | 6.1 | Binding affinity to EGFP-fused human M1 receptor N-terminal truncated at 17 resi... | 22329602 |
| Muscarinic acetylcholine receptor M1 | Kd | = | 794.33 | nM | 6.1 | Binding affinity to EGFP-fused human muscarinic M1 receptor | 32233403 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 1000.0 | nM | 6.0 | Displacement of [3H]NMS from EGFP-fused human M1 receptor N-terminal truncated a... | 22329602 |
| Muscarinic acetylcholine receptor M1 | EC50 | = | 25118.86 | nM | 4.6 | Displacement of [3H]NMS from EGFP-fused human M1 receptor N-terminal truncated a... | 22329602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22329602 | 10.1021/jm201348t | Muscarinic acetylcholine receptor M1 | 7 |
| 22329602 | 10.1021/jm201348t | Muscarinic acetylcholine receptor M3 | 1 |
| 32233403 | 10.1021/acs.jmedchem.9b02172 | Muscarinic acetylcholine receptor M1 | 1 |
Data from ChEMBL 36 via Core Engine