Compound Detail
CHEMBL113598
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COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O
Basic Information
| ChEMBL ID | CHEMBL113598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEOKFDGOFROELJ-XJVIDBJFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
572.5
MW (Da)
1.44
ALogP
13
HBA
8
HBD
215.8
PSA (Ų)
0.11
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 11000.0 | nM | 4.96 | Inhibitory activity against nitric oxide production in LPS-activated mouse perit... | 10714491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29402747 | 10.1016/j.bmcl.2018.01.063 | Estrogen receptor | 2 |
| 10714491 | 10.1016/s0960-894x(99)00702-7 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine