Compound Detail
CHEMBL302179
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Basic Information
| ChEMBL ID | CHEMBL302179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNMMMFMJYKFYRQ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
554.9
MW (Da)
6.44
ALogP
6
HBA
4
HBD
66.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.86
Kd 2 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Kd | 6.98 | 6.98 | 104.7 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.86 | 5.86 | 1380.4 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | Kd | 5.76 | 5.76 | 1737.8 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.19 | 5.19 | 6456.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Kd | = | 104.71 | nM | 6.98 | Antagonistic potency against Muscarinic acetylcholine receptor M2 | 9784091 |
| Cholinesterase | IC50 | = | 1380.38 | nM | 5.86 | Inhibition of Butyrylcholinesterase (BChE) of human erythrocytes [-log IC50 (uM)... | 9784091 |
| Muscarinic acetylcholine receptor M3 | Kd | = | 1737.8 | nM | 5.76 | Antagonistic potency against Muscarinic acetylcholine receptor M3 (10 uM) | 9784091 |
| Acetylcholinesterase | IC50 | = | 6456.54 | nM | 5.19 | Inhibition of acetylcholinesterase (AChE) of human erythrocytes | 9784091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31477 | 10.1021/jm00209a007 | Unchecked | 2 |
| 9784091 | 10.1021/jm9810452 | Acetylcholinesterase | 1 |
| 9784091 | 10.1021/jm9810452 | Cholinesterase | 1 |
| 9784091 | 10.1021/jm9810452 | Muscarinic acetylcholine receptor M1 | 1 |
| 9784091 | 10.1021/jm9810452 | Muscarinic acetylcholine receptor M2 | 1 |
| 9784091 | 10.1021/jm9810452 | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine