Compound Detail
CHEMBL4215798
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COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OCCC3(O)CCC(=O)CC3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
Basic Information
| ChEMBL ID | CHEMBL4215798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKFAUDLKZMJAGC-PRHYXDKISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
0.05
ALogP
11
HBA
5
HBD
172.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | IC50 | = | 1020.0 | nM | 5.99 | Peroxynitrite scavenging activity assessed as inhibition of DHR 123 oxidation af... | 28787158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28787158 | 10.1021/acs.jnatprod.7b00139 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine