Compound Detail
CHEMBL221543
BETA-SITOSTENONE Enter ChEMBL ID:
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CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL221543 |
| Name | BETA-SITOSTENONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYOFIJXMVNQYFC-XJZKHKOHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
412.7
MW (Da)
8.23
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin D CHEMBL2581 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin D | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of cathepsin D (unknown origin) using hemoglobin as substrate after 3... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19203247 | 10.1021/np8006364 | NON-PROTEIN TARGET | 2 |
| 17315960 | 10.1021/np060500r | Mycobacterium tuberculosis | 1 |
| 17559265 | 10.1021/np070045e | Neutrophil | 1 |
| 19193025 | 10.1021/np800721f | Mycobacterium tuberculosis | 1 |
| 20704331 | 10.1021/np100014j | MCF7 | 1 |
| 20704331 | 10.1021/np100014j | NCI-H460 | 1 |
| 20704331 | 10.1021/np100014j | SF-268 | 1 |
| 21469696 | 10.1021/np200022b | Mycobacterium tuberculosis | 1 |
| 22280816 | 10.1016/j.ejmech.2011.12.029 | Mycobacterium tuberculosis | 1 |
| - | 10.1007/s00044-012-0397-z | MDA-MB-231 | 1 |
| - | 10.1007/s00044-012-0397-z | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine