Compound Detail
CHEMBL590603
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Clc1cccc(Cl)c1CO/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL590603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZDRQTFJLLPWHF-QVTHAZQSSA-L |
| Parent Compound | CHEMBL32985 |
| Active Moiety | CHEMBL32985 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
604.4
MW (Da)
7.07
ALogP
4
HBA
0
HBD
50.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.47
EC50 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.74 | 5.74 | 1830.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL4781 | EC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 340.0 | nM | 6.47 | Inhibition of electric eel AChE by modified Ellman's method | 20149667 |
| Cholinesterase | IC50 | = | 1830.0 | nM | 5.74 | Inhibition of horse serum BuChE by modified Ellman's method | 20149667 |
| Muscarinic acetylcholine receptor M2 | EC50 | = | 4700.0 | nM | 5.33 | Reduction of dissociation rate of [3H]N-methylscopolamine ([3H]NMS) from muscari... | 8182702 |
| Acetylcholinesterase | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of human AchE | 18181565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8182702 | 10.1021/jm00036a008 | Muscarinic acetylcholine receptor M2 | 2 |
| 20149667 | 10.1016/j.bmc.2010.01.002 | Unchecked | 2 |
| 8182702 | 10.1021/jm00036a008 | No relevant target | 1 |
| 18181565 | 10.1021/jm7009364 | Unchecked | 1 |
| 18181565 | 10.1021/jm7009364 | Acetylcholinesterase | 1 |
| 20149667 | 10.1016/j.bmc.2010.01.002 | No relevant target | 1 |
| 20149667 | 10.1016/j.bmc.2010.01.002 | Acetylcholinesterase | 1 |
| 20149667 | 10.1016/j.bmc.2010.01.002 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine