Compound Detail
CHEMBL4752175
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COc1ccc2cc3[n+](cc2c1OCc1ccc(C(F)(F)F)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4752175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZOZYFBDXFAVLI-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4802804 |
| Active Moiety | CHEMBL4802804 |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
5.69
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.89
EC50 1 meas.
Ki 1 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Ki | 9.34 | 9.34 | 0.5 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
| CHO-K1 CHEMBL614031 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Prolyl endopeptidase CHEMBL3202 | IC50 | 4.56 | 4.56 | 27400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 0.456 | nM | 9.34 | Noncompetitive inhibition of human acetylcholinesterase assessed as affinity tow... | 32688201 |
| Acetylcholinesterase | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iod... | 32688201 |
| Cholinesterase | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of human butyrylcholinesterase in plasma using butyrylthiocholineiodi... | 32688201 |
| CHO-K1 | IC50 | = | 21000.0 | nM | 4.68 | Cytotoxicity against CHO-K1 cells assessed as reduction in cell viability measur... | 32688201 |
| Prolyl endopeptidase | IC50 | = | 27400.0 | nM | 4.56 | Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia c... | 32688201 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32688201 | 10.1016/j.ejmech.2020.112593 | Acetylcholinesterase | 3 |
| 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 | 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