Compound Detail
CHEMBL254073
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CCCCCCOc1cc(/C=C/C(=O)NCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OCCCCCC)c1O
Basic Information
| ChEMBL ID | CHEMBL254073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHUZIWRJXJEWBA-ISLYRVAYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
595.9
MW (Da)
8.98
ALogP
5
HBA
3
HBD
88.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Brain CHEMBL613617 | IC50 | 5.56 | 5.56 | 2740.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.56 | 4.56 | 27400.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.12 | 4.12 | 75600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Brain | IC50 | = | 2740.0 | nM | 5.56 | Inhibition of lipid peroxidation in Sprague-Dawley rat brain after 30 mins by TB... | 18249541 |
| NON-PROTEIN TARGET | IC50 | = | 27400.0 | nM | 4.56 | Antioxidant activity assessed as ABTS radical scavenging activity | 18249541 |
| Radical scavenging activity | IC50 | = | 75600.0 | nM | 4.12 | Antioxidant activity assessed as DPPH radical scavenging activity | 18249541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18249541 | 10.1016/j.bmcl.2008.01.061 | Brain | 1 |
| 18249541 | 10.1016/j.bmcl.2008.01.061 | NON-PROTEIN TARGET | 1 |
| 18249541 | 10.1016/j.bmcl.2008.01.061 | Radical scavenging activity | 1 |
Data from ChEMBL 36 via Core Engine