Compound Detail
CHEMBL204677
METHYLDAVALLIALACTONE Enter ChEMBL ID:
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COc1cc(/C=C/c2cc(O)c([C@H]3C(=O)C=C(C)O[C@@H]3c3ccc(O)c(O)c3)c(=O)o2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL204677 |
| Name | METHYLDAVALLIALACTONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDTVSIZNVSZWDV-DSJLGJJVSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
478.4
MW (Da)
3.97
ALogP
9
HBA
4
HBD
146.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Radical scavenging activity CHEMBL613712 | IC50 | 5.82 | 5.2733 | 1500.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Radical scavenging activity | IC50 | = | 1500.0 | nM | 5.82 | ABTS radical scavenging activity | 16488146 |
| Radical scavenging activity | IC50 | = | 5400.0 | nM | 5.27 | Superoxide radical scavenging activity | 16488146 |
| Radical scavenging activity | IC50 | = | 18700.0 | nM | 4.73 | DPPH radical scavenging activity | 16488146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16488146 | 10.1016/j.bmcl.2006.01.121 | Radical scavenging activity | 3 |
Data from ChEMBL 36 via Core Engine