Compound Detail
CHEMBL3414847
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CC[C@@H]1SC2(CCNCC2)N(CCCCCCCCOc2ccc3cc(Cn4cc(C(=O)O)c(=O)c5cccc(F)c54)ccc3c2)C1=O
Basic Information
| ChEMBL ID | CHEMBL3414847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYMRBWZIWVHPHT-XIFFEERXSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
673.9
MW (Da)
7.19
ALogP
7
HBA
2
HBD
100.9
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.22
Kd 1 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 7.22 | 7.22 | 60.3 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Kd | 6.78 | 6.78 | 166.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | EC50 | = | 60.26 | nM | 7.22 | Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed... | 25478907 |
| Muscarinic acetylcholine receptor M1 | Kd | = | 165.96 | nM | 6.78 | Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expresse... | 25478907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25478907 | 10.1021/jm500860w | Muscarinic acetylcholine receptor M1 | 5 |
Data from ChEMBL 36 via Core Engine