Compound Detail
CHEMBL3120613
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COC(=O)[C@]12C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@H](O1)[C@@H](COC(=O)/C=C/c1ccc(O)c(O)c1)O2
Basic Information
| ChEMBL ID | CHEMBL3120613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPEXGVHZLLUVIL-DRFCQJSBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
558.5
MW (Da)
1.11
ALogP
13
HBA
5
HBD
198.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.46 | 4.46 | 34500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 34500.0 | nM | 4.46 | Antioxidant activity in human HepG2 cells assessed as inhibition of ABAP-induced... | 24471493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24471493 | 10.1021/np400780n | HepG2 | 2 |
| 24471493 | 10.1021/np400780n | RAW264.7 | 1 |
| 24471493 | 10.1021/np400780n | Oxysterols receptor LXR-alpha | 1 |
| 24471493 | 10.1021/np400780n | Peroxisome proliferator-activated receptor gamma | 1 |
| 24471493 | 10.1021/np400780n | Peroxisome proliferator-activated receptor alpha | 1 |
| 24471493 | 10.1021/np400780n | Growth/differentiation factor 15 | 1 |
| 24471493 | 10.1021/np400780n | Nitric oxide synthase, inducible | 1 |
| 24471493 | 10.1021/np400780n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine