Compound Detail
CHEMBL542744
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CN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL542744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGGCKJQZYSSGNI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL299708 |
| Active Moiety | CHEMBL299708 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
490.7
MW (Da)
5.03
ALogP
4
HBA
0
HBD
57.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3198 | IC50 | 9.25 | 9.235 | 0.6 | 2 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 5.0 | 5.0 | 10100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.56 | nM | 9.25 | In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained f... | 1469686 |
| Acetylcholinesterase | IC50 | = | 0.6 | nM | 9.22 | Inhibitory activity against acetylcholinesterase | 7490731 |
| Butyrylcholinesterase | IC50 | = | 10100.0 | nM | 5.0 | In vitro inhibitory concentration against Butyrylcholinesterase obtained from ra... | 1469686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7490731 | 10.1021/jm00024a009 | Acetylcholinesterase | 1 |
| 1469686 | 10.1021/jm00102a005 | Acetylcholinesterase | 1 |
| 1469686 | 10.1021/jm00102a005 | Butyrylcholinesterase | 1 |
| 1469686 | 10.1021/jm00102a005 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine