Compound Detail
CHEMBL504960
BRUCEOSIDE A Enter ChEMBL ID:
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COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)[C@@H](C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
Basic Information
| ChEMBL ID | CHEMBL504960 |
| Name | BRUCEOSIDE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKSGLPBROCFVSE-TUHDNREHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
682.7
MW (Da)
-2.37
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
EC50 1 meas. best 4.54
IC50 1 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.54 | 4.54 | 29000.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 29000.0 | nM | 4.54 | Inhibition of HIV-1 replication in H9 lymphocytic cells. | - |
| H9 | IC50 | = | 29000.0 | nM | 4.54 | Cytotoxicity against H9 lymphocytic cells. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20050684 | 10.1021/jf903434h | Tobacco mosaic virus | 2 |
| - | 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 |
| 3325613 | 10.1021/np50053a012 | Plasmodium falciparum | 1 |
| 22506620 | 10.1021/np200920c | HCT-8 | 1 |
| 22506620 | 10.1021/np200920c | HepG2 | 1 |
| 22506620 | 10.1021/np200920c | BGC-823 | 1 |
| 22506620 | 10.1021/np200920c | A549 | 1 |
| 22506620 | 10.1021/np200920c | SK-OV-3 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | MCF7 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine