Compound Detail
CHEMBL447269
BRUGUIERIN B Enter ChEMBL ID:
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CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@H](O)C[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 | CHEMBL447269 |
| Name | BRUGUIERIN B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKABTFBEUWNOKF-MVGNDMLNSA-N |
1
Targets
1
Activities
1
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
EC50 1 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | EC50 | 5.03 | 5.03 | 9400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | EC50 | = | 9400.0 | nM | 5.03 | Induction of ARE in human HepG2 cells by luciferase assay | 16562850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16562850 | 10.1021/np058112x | HepG2 | 2 |
| 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