Compound Detail
CHEMBL504631
BRUGUIERIN A Enter ChEMBL ID:
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CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@@](C)(O)CCC=C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL504631 |
| Name | BRUGUIERIN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCRQTNOYBAWCDF-XRYSTRTLSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
727.2
MW (Da)
13.31
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.43
EC50 1 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of COX2 | 16562850 |
| HepG2 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of TPA-induced NF-kappaB activation in human HepG2 cells by luciferas... | 16562850 |
| HepG2 | EC50 | = | 7800.0 | nM | 5.11 | Induction of ARE in human HepG2 cells by luciferase assay | 16562850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16562850 | 10.1021/np058112x | HepG2 | 3 |
| 16562850 | 10.1021/np058112x | Prostaglandin G/H synthase 1 | 1 |
| 16562850 | 10.1021/np058112x | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine