Compound Detail
CHEMBL253649
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CCCC(C)Oc1cc(/C=C/C(=O)NCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC(C)CCC)c1O
Basic Information
| ChEMBL ID | CHEMBL253649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJYFNRADWTXLHN-FOCLMDBBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
567.8
MW (Da)
8.20
ALogP
5
HBA
3
HBD
88.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Brain CHEMBL613617 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.07 | 4.07 | 85100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Brain | IC50 | = | 360.0 | nM | 6.44 | Inhibition of lipid peroxidation in Sprague-Dawley rat brain after 30 mins by TB... | 18249541 |
| Radical scavenging activity | IC50 | = | 85100.0 | nM | 4.07 | 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 | Radical scavenging activity | 1 |
| 18249541 | 10.1016/j.bmcl.2008.01.061 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine