Compound Detail
CHEMBL5598085
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CCOC(=O)C1=C(Nc2cccc(F)c2)CC(c2ccc(C(F)(F)F)cc2)N(c2cccc(F)c2)C1c1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL5598085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMBNNLGYDINVQN-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
646.6
MW (Da)
9.62
ALogP
4
HBA
1
HBD
41.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 6.2 | 6.145 | 629.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.92 | 5.92 | 1192.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.9 | 5.9 | 1268.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 220.0 | nM | 6.66 | Inhibition of alpha-glucosidase (unknown origin) | 38795518 |
| No relevant target | IC50 | = | 629.0 | nM | 6.2 | Antioxidant activity assessed as ABTS radical scavenging activity | 38795518 |
| No relevant target | IC50 | = | 814.0 | nM | 6.09 | Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... | 38795518 |
| Acetylcholinesterase | IC50 | = | 1192.0 | nM | 5.92 | Inhibition of AChE (unknown origin) | 38795518 |
| Cholinesterase | IC50 | = | 1268.0 | nM | 5.9 | Inhibition of BchE (unknown origin) | 38795518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38795518 | 10.1016/j.ejmech.2024.116523 | Rattus norvegicus | 13 |
| 38795518 | 10.1016/j.ejmech.2024.116523 | No relevant target | 2 |
| 38795518 | 10.1016/j.ejmech.2024.116523 | Unchecked | 1 |
| 38795518 | 10.1016/j.ejmech.2024.116523 | Acetylcholinesterase | 1 |
| 38795518 | 10.1016/j.ejmech.2024.116523 | Cholinesterase | 1 |
| 38795518 | 10.1016/j.ejmech.2024.116523 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine