Compound Detail
CHEMBL3589341
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COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3589341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSFKAJPKOFGJTH-MIUGBVLSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
462.4
MW (Da)
0.06
ALogP
11
HBA
6
HBD
179.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 55000.0 | nM | 4.26 | Inhibition of melanogenesis in theophylline-stimulated mouse B16-4A5 cells after... | 25987378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25987378 | 10.1016/j.bmcl.2015.04.052 | Molecular identity unknown | 9 |
| 25987378 | 10.1016/j.bmcl.2015.04.052 | Unchecked | 6 |
| 25987378 | 10.1016/j.bmcl.2015.04.052 | ADMET | 5 |
| 25987378 | 10.1016/j.bmcl.2015.04.052 | Tyrosinase | 2 |
| 25987378 | 10.1016/j.bmcl.2015.04.052 | Plasminogen | 1 |
Data from ChEMBL 36 via Core Engine