Compound Detail
CHEMBL3414842
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C[N+](C)(CC#CCOC1=NOCC1)CCCCCCNC(=O)c1cn(Cc2ccccc2)c2cc(Br)ccc2c1=O.[Br-]
Basic Information
| ChEMBL ID | CHEMBL3414842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZQPSVQKVNRBQH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3559129 |
| Active Moiety | CHEMBL3559129 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
622.6
MW (Da)
4.93
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.81
Kd 1 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 7.81 | 7.81 | 15.5 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Kd | 7.13 | 7.13 | 74.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | EC50 | = | 15.49 | nM | 7.81 | Partial agonist activity at human muscarinic M1 acetylcholine receptor expressed... | 25478907 |
| Muscarinic acetylcholine receptor M1 | Kd | = | 74.13 | nM | 7.13 | 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 | 4 |
Data from ChEMBL 36 via Core Engine