Compound Detail
CHEMBL5421943
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CCOP(=O)(OCC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL5421943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGFAIZMGHCSJKW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
662.6
MW (Da)
7.40
ALogP
11
HBA
1
HBD
144.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.5 | 6.5 | 315.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.75 | 5.75 | 1782.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.55 | 4.55 | 27963.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 315.0 | nM | 6.5 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 37031527 |
| Acetylcholinesterase | IC50 | = | 1782.0 | nM | 5.75 | Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... | 37031527 |
| No relevant target | IC50 | = | 27963.0 | nM | 4.55 | Antioxidant activity assessed as ABTS radical scavenging activity incubated for ... | 37031527 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37031527 | 10.1016/j.ejmech.2023.115288 | Acetylcholinesterase | 2 |
| 37031527 | 10.1016/j.ejmech.2023.115288 | Cholinesterase | 1 |
| 37031527 | 10.1016/j.ejmech.2023.115288 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine