Compound Detail
CHEMBL2037038
BRUCEINE E Enter ChEMBL ID:
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CC1=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O
Basic Information
| ChEMBL ID | CHEMBL2037038 |
| Name | BRUCEINE E |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBXITHPYBBXZRG-QYUWQHSUSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
412.4
MW (Da)
-2.16
ALogP
9
HBA
6
HBD
156.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BGC-823 CHEMBL614526 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| HCT-8 CHEMBL613510 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BGC-823 | IC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against human BGC823 cells by MTT assay | 22506620 |
| SK-OV-3 | IC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against human SKOV3 cells by MTT assay | 22506620 |
| HepG2 | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human HepG2 cells by MTT assay | 22506620 |
| NON-PROTEIN TARGET | IC50 | = | 5000.0 | nM | 5.3 | Antiinflammatory activity in rat polymorphonuclear leukocytes assessed as inhibi... | 22506620 |
| HCT-8 | IC50 | = | 6700.0 | nM | 5.17 | Cytotoxicity against human HCT8 cells by MTT assay | 22506620 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20050684 | 10.1021/jf903434h | Tobacco mosaic virus | 2 |
| 22506620 | 10.1021/np200920c | NON-PROTEIN TARGET | 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 |
Data from ChEMBL 36 via Core Engine