Compound Detail
CHEMBL358769
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OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL358769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PERPNFLGJXUDDW-CUYWLFDKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
406.4
MW (Da)
0.15
ALogP
9
HBA
7
HBD
160.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.52 | 4.52 | 30200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.51 | 4.51 | 30600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3000.0 | nM | 5.52 | Antioxidant activity against cupric ion-induced lipid peroxidation in human LDL ... | 9599270 |
| Radical scavenging activity | IC50 | = | 30200.0 | nM | 4.52 | Antioxidant activity assessed as DPPH radical scavenging activity | 9599270 |
| Unchecked | IC50 | = | 30600.0 | nM | 4.51 | Free radical scavenging activity of DPPH was determined; value taken from refere... | 14698182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20022753 | 10.1016/j.bmcl.2009.12.020 | Streptococcus mutans | 5 |
| 20022753 | 10.1016/j.bmcl.2009.12.020 | Streptococcus sanguinis | 5 |
| 29726680 | 10.1021/acs.jnatprod.7b00384 | J774 | 3 |
| 14698182 | 10.1016/j.bmcl.2003.10.038 | Unchecked | 2 |
| 29402747 | 10.1016/j.bmcl.2018.01.063 | Estrogen receptor | 2 |
| 9599270 | 10.1021/np9704819 | Radical scavenging activity | 1 |
| 9599270 | 10.1021/np9704819 | NON-PROTEIN TARGET | 1 |
| 29726680 | 10.1021/acs.jnatprod.7b00384 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine