Compound Detail
CHEMBL4848799
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CCOC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4848799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDKYZBINGSANPW-NCAUGAEKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
452.3
MW (Da)
4.36
ALogP
5
HBA
1
HBD
67.8
PSA (Ų)
0.21
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase CHEMBL3383 | IC50 | 7.05 | 7.05 | 89.3 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.18 | 4.18 | 66600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase | IC50 | = | 89.3 | nM | 7.05 | Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubat... | 33831780 |
| No relevant target | IC50 | = | 66600.0 | nM | 4.18 | Antioxidant activity assessed as decrease in ABTS radical cation scavenging acti... | 33831780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33831780 | 10.1016/j.ejmech.2021.113385 | No relevant target | 2 |
| 33831780 | 10.1016/j.ejmech.2021.113385 | Liver carboxylesterase | 1 |
| 33831780 | 10.1016/j.ejmech.2021.113385 | Acetylcholinesterase | 1 |
| 33831780 | 10.1016/j.ejmech.2021.113385 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine