Compound Detail
CHEMBL2368537
Bruceantinoside C 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(=O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C[C@@H](C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)[C@@H]24
Basic Information
| ChEMBL ID | CHEMBL2368537 |
| Name | Bruceantinoside C |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJIAVYYCXSQJAZ-SRHNQKLESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
768.8
MW (Da)
-2.05
ALogP
18
HBA
6
HBD
271.3
PSA (Ų)
0.09
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.34
IC50 1 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9 CHEMBL614806 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.34 | 4.34 | 46000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against H9 lymphocytic cells. | - |
| Human immunodeficiency virus 1 | EC50 | = | 46000.0 | nM | 4.34 | Inhibition of HIV-1 replication in H9 lymphocytic cells. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 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 |
| 3443857 | 10.1021/np50054a010 | P388 | 1 |
| 3443857 | 10.1021/np50054a010 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine