Compound Detail
CHEMBL5402496
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CCOP(=O)(OCC)C(Nc1cccc(Cl)c1Cl)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL5402496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNTRQSRSBVJTIH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
686.5
MW (Da)
8.80
ALogP
9
HBA
1
HBD
100.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.51 | 6.51 | 306.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.59 | 5.59 | 2554.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.63 | 4.63 | 23265.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.53 | 4.53 | 29326.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 306.0 | nM | 6.51 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 37031527 |
| Acetylcholinesterase | IC50 | = | 2554.0 | nM | 5.59 | Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... | 37031527 |
| Cholinesterase | IC50 | = | 23265.0 | nM | 4.63 | Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... | 37031527 |
| No relevant target | IC50 | = | 29326.0 | nM | 4.53 | 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 | 7 |
| 37031527 | 10.1016/j.ejmech.2023.115288 | SK-N-SH | 4 |
| 37031527 | 10.1016/j.ejmech.2023.115288 | Amyloid-beta precursor protein | 2 |
| 37031527 | 10.1016/j.ejmech.2023.115288 | Cholinesterase | 1 |
| 37031527 | 10.1016/j.ejmech.2023.115288 | Unchecked | 1 |
| 37031527 | 10.1016/j.ejmech.2023.115288 | No relevant target | 1 |
| 37031527 | 10.1016/j.ejmech.2023.115288 | Supercoiled DNA | 1 |
| 37031527 | 10.1016/j.ejmech.2023.115288 | DNA | 1 |
Data from ChEMBL 36 via Core Engine