Compound Detail
CHEMBL4858969
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COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccc([N+](=O)[O-])cc3)CC1)C2
Basic Information
| ChEMBL ID | CHEMBL4858969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGNDLVWKAIWUTN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
4.36
ALogP
6
HBA
0
HBD
81.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 5.06 | 5.06 | 8780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 8780.0 | nM | 5.06 | Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine... | 33570950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33570950 | 10.1021/acs.jmedchem.0c01863 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine