Compound Detail
CHEMBL189764
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COc1ccc(-c2cc(-c3ccc(N(C)C)cc3)nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL189764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTSWYJBLLHNRLO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
4.64
ALogP
7
HBA
2
HBD
113.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8500.0 | nM | 5.07 | Inhibitory activity towards acetylcholine esterase (AChE) | 15369385 |
| Acetylcholinesterase | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of AChE | 20053484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15369385 | 10.1021/jm030605g | Unchecked | 1 |
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine