Compound Detail
CHEMBL541116
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Basic Information
| ChEMBL ID | CHEMBL541116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKJFVXZIDUYLQU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL55587 |
| Active Moiety | CHEMBL55587 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
639.0
MW (Da)
8.78
ALogP
6
HBA
4
HBD
66.6
PSA (Ų)
0.06
QED
2
Ro5 Violations
33
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.62
IC50 1 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor CHEMBL1907609 | Kd | 7.62 | 7.375 | 24.0 | 2 |
| Muscarinic acetylcholine receptor CHEMBL2094109 | Kd | 7.35 | 7.35 | 44.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.02 | 7.02 | 95.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor | Kd | = | 23.99 | nM | 7.62 | Compound was evaluated for blocking activity on Muscarinic acetylcholine recepto... | 3806594 |
| Muscarinic acetylcholine receptor | Kd | = | 44.67 | nM | 7.35 | Compound was evaluated for blocking activity on Muscarinic acetylcholine recepto... | 3806594 |
| Muscarinic acetylcholine receptor | Kd | = | 74.13 | nM | 7.13 | Compound was evaluated for blocking activity on Muscarinic acetylcholine recepto... | 3806594 |
| Unchecked | IC50 | = | 95.5 | nM | 7.02 | Antagonistic activity against isolated frog rectus abdominis Muscle (FRA) | 10602706 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3806594 | 10.1021/jm00384a034 | Muscarinic acetylcholine receptor | 3 |
| 3806594 | 10.1021/jm00384a034 | Unchecked | 3 |
| 10602706 | 10.1021/jm991110n | Unchecked | 1 |
| 10602706 | 10.1021/jm991110n | Muscarinic acetylcholine receptor M2 | 1 |
| 10602706 | 10.1021/jm991110n | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine