Compound Detail
CHEMBL2367701
Bruceoside-B Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)[C@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
Basic Information
| ChEMBL ID | CHEMBL2367701 |
| Name | Bruceoside-B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMEAKUYWADWLJX-VIQPZYPASA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
682.7
MW (Da)
-2.22
ALogP
16
HBA
6
HBD
245.0
PSA (Ų)
0.10
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.52
EC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
| H9 CHEMBL614806 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Tobacco mosaic virus CHEMBL613818 | IC50 | 5.33 | 5.33 | 4640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 3000.0 | nM | 5.52 | Inhibition of HIV-1 replication in H9 lymphocytic cells. | - |
| H9 | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against H9 lymphocytic cells. | - |
| Tobacco mosaic virus | IC50 | = | 4640.0 | nM | 5.33 | In vivo antiviral activity against Tobacco mosaic virus strain U1 (TMV) infected... | 20050684 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20050684 | 10.1021/jf903434h | Tobacco mosaic virus | 8 |
| - | 10.1016/0960-894X(96)00096-0 | H9 | 1 |
| - | 10.1016/0960-894X(96)00096-0 | Human immunodeficiency virus 1 | 1 |
| - | 10.1016/0960-894X(96)00096-0 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine