Compound Detail
CHEMBL4759227
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COc1ccc2cc3[n+](cc2c1OCc1cccc([N+](=O)[O-])c1)CCc1cc2c(cc1-3)OCO2.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4759227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVNIZAVCTVDJJA-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4803106 |
| Active Moiety | CHEMBL4803106 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
4.57
ALogP
6
HBA
0
HBD
83.9
PSA (Ų)
0.25
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.84
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| Prolyl endopeptidase CHEMBL3202 | IC50 | 4.61 | 4.61 | 24700.0 | 1 |
| CHO-K1 CHEMBL614031 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1450.0 | nM | 5.84 | Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iod... | 32688201 |
| Cholinesterase | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of human butyrylcholinesterase in plasma using butyrylthiocholineiodi... | 32688201 |
| Prolyl endopeptidase | IC50 | = | 24700.0 | nM | 4.61 | Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia c... | 32688201 |
| CHO-K1 | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against CHO-K1 cells assessed as reduction in cell viability measur... | 32688201 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32688201 | 10.1016/j.ejmech.2020.112593 | Prolyl endopeptidase | 1 |
| 32688201 | 10.1016/j.ejmech.2020.112593 | Unchecked | 1 |
| 32688201 | 10.1016/j.ejmech.2020.112593 | Acetylcholinesterase | 1 |
| 32688201 | 10.1016/j.ejmech.2020.112593 | Cholinesterase | 1 |
| 32688201 | 10.1016/j.ejmech.2020.112593 | CHO-K1 | 1 |
| 32688201 | 10.1016/j.ejmech.2020.112593 | No relevant target | 1 |
| 32688201 | 10.1016/j.ejmech.2020.112593 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine