Compound Detail
CHEMBL450745
EUGENIIN Enter ChEMBL ID:
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O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL450745 |
| Name | EUGENIIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCGHAEBIBSEQAD-UUUCSUBKSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
938.7
MW (Da)
1.67
ALogP
26
HBA
15
HBD
444.2
PSA (Ų)
0.07
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.8
Ki 1 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene monooxygenase CHEMBL4241 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Microcystis aeruginosa CHEMBL612942 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Dolichospermum flos-aquae CHEMBL614614 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | Ki | 5.17 | 5.17 | 6840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene monooxygenase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... | 11520216 |
| Microcystis aeruginosa | IC50 | = | 1600.0 | nM | 5.8 | Antialgal activity against Microcystis aeruginosa NIES 44 after 24 hrs by fluoro... | - |
| Dolichospermum flos-aquae | IC50 | = | 2800.0 | nM | 5.55 | Antialgal activity against Anabaena flos-aquae NIES 73 after 48 hrs by fluoropho... | - |
| Beta-secretase 1 | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of BACE1 (unknown origin) | 24835197 |
| Beta-secretase 1 | Ki | = | 6840.0 | nM | 5.17 | Inhibition of BACE1 (unknown origin) | 24835197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20144544 | 10.1016/j.bmcl.2010.01.084 | Hepatitis C virus | 6 |
| 24835197 | 10.1016/j.bmcl.2014.04.060 | Beta-secretase 1 | 2 |
| 11520216 | 10.1021/np010100y | Squalene monooxygenase | 1 |
| 1431932 | 10.1021/np50086a002 | TE-671 | 1 |
| 1431932 | 10.1021/np50086a002 | HCT-8 | 1 |
| 1431932 | 10.1021/np50086a002 | A549 | 1 |
| 1431932 | 10.1021/np50086a002 | KB | 1 |
| 1431932 | 10.1021/np50086a002 | NON-PROTEIN TARGET | 1 |
| - | 10.1021/np50066a004 | Microcystis aeruginosa | 1 |
| - | 10.1021/np50066a004 | Dolichospermum flos-aquae | 1 |
Data from ChEMBL 36 via Core Engine