Compound Detail
CHEMBL540131
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CC[N+](CC)(CC)CCOc1ccc(C(=O)NCCCCCC(=O)NNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL540131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKJTWYIBRAQLPL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1190116 |
| Active Moiety | CHEMBL1190116 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
609.2
MW (Da)
6.46
ALogP
5
HBA
3
HBD
92.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.26
EC50 2 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL4781 | EC50 | 8.31 | 8.305 | 4.9 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 8.26 | 8.26 | 5.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Acetylcholinesterase CHEMBL4780 | IC50 | 6.9 | 6.9 | 127.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | EC50 | = | 4.898 | nM | 8.31 | Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor | 17944454 |
| Muscarinic acetylcholine receptor M2 | EC50 | = | 5.0 | nM | 8.3 | Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor | 17944454 |
| Acetylcholinesterase | IC50 | = | 5.44 | nM | 8.26 | Inhibition of human Acetylcholinesterase | 17944454 |
| Unchecked | IC50 | = | 8.55 | nM | 8.07 | Inhibition of human butyrylcholinesterase | 17944454 |
| Acetylcholinesterase | IC50 | = | 26.0 | nM | 7.58 | Inhibition of Electrophorus electricus Acetylcholinesterase | 17944454 |
| Acetylcholinesterase | IC50 | = | 127.0 | nM | 6.9 | Inhibition of Torpedo californica Acetylcholinesterase | 17944454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17944454 | 10.1021/jm070859s | Acetylcholinesterase | 3 |
| 17944454 | 10.1021/jm070859s | Unchecked | 2 |
| 17944454 | 10.1021/jm070859s | Muscarinic acetylcholine receptor M2 | 2 |
Data from ChEMBL 36 via Core Engine