Compound Detail
CHEMBL250451
BRUCEINE 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)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24
Basic Information
| ChEMBL ID | CHEMBL250451 |
| Name | BRUCEINE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPZSTPCYWWRQFU-VILODJCFSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
522.5
MW (Da)
0.60
ALogP
11
HBA
3
HBD
165.9
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | IC50 | = | 11.0 | nM | 7.96 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 36399766 |
| HCT-116 | IC50 | = | 82.0 | nM | 7.09 | Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by W... | 33289552 |
| HL-60 | IC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against human HL-60 cells | 33289552 |
| MCF7 | IC50 | = | 180.0 | nM | 6.75 | Cytotoxicity against human MCF-7 cells incubated for 72 hrs by MTT assay | 33289552 |
| MDA-MB-231 | IC50 | = | 230.0 | nM | 6.64 | Cytotoxicity against human MDA-MB-231 cells incubated for 72 hrs by MTT assay | 33289552 |
| HeLa | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against human HeLa cells | 33289552 |
| HT-29 | IC50 | = | 3100.0 | nM | 5.51 | Antiproliferative activity against human HT-29 cells | 33289552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3298551 | 10.1021/np50049a007 | Plasmodium berghei | 3 |
| 19026551 | 10.1016/j.bmc.2008.10.076 | MCF7 | 3 |
| 17896817 | 10.1021/np070236h | Babesia gibsoni | 1 |
| 3298551 | 10.1021/np50049a007 | Plasmodium falciparum | 1 |
| 19026551 | 10.1016/j.bmc.2008.10.076 | LNCaP | 1 |
| 19026551 | 10.1016/j.bmc.2008.10.076 | Lu1 | 1 |
| - | 10.1007/s00044-011-9767-1 | Entamoeba histolytica | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | HCT-116 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | HL-60 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | HT-29 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | HeLa | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | MCF7 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | MDA-MB-231 | 1 |
| 36399766 | 10.1021/acs.jnatprod.2c00736 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine