Compound Detail
CHEMBL3581376
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COc1c(O)ccc2c1ccc1c(-c3c(O)cc(OC)c4c3ccc3c(OC)c(O)ccc34)c(O)cc(OC)c12
Basic Information
| ChEMBL ID | CHEMBL3581376 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHYSWDUDIPIMOO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
6.82
ALogP
8
HBA
4
HBD
117.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BV-2 CHEMBL614781 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BV-2 | IC50 | = | 1000.0 | nM | 6.0 | Antineuroinflammatory activity against mouse BV2 cells assessed as inhibition of... | 31415170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25760525 | 10.1021/np501012n | Staphylococcus aureus | 3 |
| 25760525 | 10.1021/np501012n | Enterococcus faecalis | 1 |
| 25760525 | 10.1021/np501012n | Staphylococcus epidermidis | 1 |
| 25760525 | 10.1021/np501012n | Bacillus subtilis | 1 |
| 25760525 | 10.1021/np501012n | Escherichia coli | 1 |
| 25760525 | 10.1021/np501012n | Proteus vulgaris | 1 |
| 31415170 | 10.1021/acs.jnatprod.9b00291 | BV-2 | 1 |
Data from ChEMBL 36 via Core Engine