Compound Detail
CHEMBL1187434
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COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2
Basic Information
| ChEMBL ID | CHEMBL1187434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLXTZNCTOFGHRK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
562.1
MW (Da)
6.74
ALogP
6
HBA
1
HBD
63.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.57 | 9.57 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.27 | nM | 9.57 | Inhibition of AChE in human erythrocytes acetylthiocholine iodide as substrate b... | 28863358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28863358 | 10.1016/j.ejmech.2017.08.051 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine