Compound Detail
CHEMBL506633
BRUCEOSIDE C Enter ChEMBL ID:
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COC(=O)[C@@]12OC[C@]34[C@H](OC(=O)C[C@@H]13)[C@H](OC(=O)C=C(C)C)[C@H]1C(C)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL506633 |
| Name | BRUCEOSIDE C |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASOOSZCOBHWYHJ-WPBRVXFDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
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 1 meas. best 4.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9 CHEMBL614806 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | IC50 | = | 44000.0 | nM | 4.36 | Cytotoxicity against H9 lymphocytic cells. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00096-0 | H9 | 2 |
| - | 10.1016/0960-894X(96)00096-0 | ADMET | 1 |
| 1512598 | 10.1021/np50082a011 | KB | 1 |
| 1512598 | 10.1021/np50082a011 | A549 | 1 |
| 1512598 | 10.1021/np50082a011 | HCT-8 | 1 |
| 1512598 | 10.1021/np50082a011 | TE-671 | 1 |
| 1512598 | 10.1021/np50082a011 | P388 | 1 |
| 1512598 | 10.1021/np50082a011 | NON-PROTEIN TARGET | 1 |
| 14987069 | 10.1021/np030373o | KB | 1 |
| 14987069 | 10.1021/np030373o | RPMI-7951 | 1 |
Data from ChEMBL 36 via Core Engine