Compound Detail
CHEMBL5597242
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CCOC(=O)C1=C(Nc2ccc(F)cc2)CC(c2ccc(F)cc2)N(c2ccc(F)cc2)C1c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL5597242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQEOYVPELRBCBZ-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
7.87
ALogP
4
HBA
1
HBD
41.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.7
Ki 1 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | IC50 | 7.7 | 6.92 | 20.0 | 4 |
| Unchecked CHEMBL612545 | IC50 | 6.6 | 6.6 | 251.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.13 | 6.13 | 739.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.11 | 6.11 | 774.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 5.69 | 5.69 | 2050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | IC50 | = | 20.0 | nM | 7.7 | Antioxidant activity assessed as ABTS radical scavenging activity | 38795518 |
| No relevant target | IC50 | = | 22.0 | nM | 7.66 | Antioxidant activity assessed as ABTS radical scavenging activity | 38795518 |
| Unchecked | IC50 | = | 251.0 | nM | 6.6 | Inhibition of alpha-glucosidase (unknown origin) | 38795518 |
| No relevant target | IC50 | = | 691.0 | nM | 6.16 | Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... | 38795518 |
| No relevant target | IC50 | = | 690.0 | nM | 6.16 | Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... | 38795518 |
| Cholinesterase | IC50 | = | 739.0 | nM | 6.13 | Inhibition of BchE (unknown origin) | 38795518 |
| Acetylcholinesterase | IC50 | = | 774.0 | nM | 6.11 | Inhibition of AChE (unknown origin) | 38795518 |
| Acetylcholinesterase | Ki | = | 2050.0 | nM | 5.69 | Inhibition of AChE (unknown origin) using acetylcholineesterase as substrate ass... | 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 | 4 |
| 38795518 | 10.1016/j.ejmech.2024.116523 | Acetylcholinesterase | 3 |
| 38795518 | 10.1016/j.ejmech.2024.116523 | Unchecked | 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