Compound Detail
CHEMBL158521
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COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(O)c1O
Basic Information
| ChEMBL ID | CHEMBL158521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGTBMCGGGJLOPS-IFMALSPDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
456.4
MW (Da)
2.83
ALogP
10
HBA
6
HBD
166.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Radical scavenging activity CHEMBL613712 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.36 | 4.36 | 44100.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.06 | 4.06 | 88000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Radical scavenging activity | IC50 | = | 10800.0 | nM | 4.97 | Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... | 22377672 |
| Matrix metalloproteinase-14 | IC50 | = | 15600.0 | nM | 4.81 | Inhibition of human recombinant MT1-MMP expressed in Escherichia coli by fluorog... | 19524436 |
| Unchecked | IC50 | = | 44100.0 | nM | 4.36 | Inhibition of Saccharomyces cerevisiae alcohol dehydrogenase measured every 5 mi... | 22377672 |
| 72 kDa type IV collagenase | IC50 | = | 88000.0 | nM | 4.06 | Inhibition of human recombinant MMP2 expressed in Escherichia coli by fluorogeni... | 19524436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22377672 | 10.1016/j.bmc.2012.02.002 | Unchecked | 3 |
| - | 10.1016/0960-894X(96)00095-9 | H9 | 1 |
| - | 10.1016/0960-894X(96)00095-9 | Human immunodeficiency virus 1 | 1 |
| 19524436 | 10.1016/j.bmcl.2009.05.111 | Matrix metalloproteinase-14 | 1 |
| 19524436 | 10.1016/j.bmcl.2009.05.111 | Matrilysin | 1 |
| 19524436 | 10.1016/j.bmcl.2009.05.111 | 72 kDa type IV collagenase | 1 |
| 22377672 | 10.1016/j.bmc.2012.02.002 | Radical scavenging activity | 1 |
Data from ChEMBL 36 via Core Engine