Compound Detail
CHEMBL477693
BRUCEINE D Enter ChEMBL ID:
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CC1=CC(=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 | CHEMBL477693 |
| Name | BRUCEINE D |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBDMZGKDLMGOFR-DFEKUIMESA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
-1.95
ALogP
9
HBA
5
HBD
153.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| HCT-8 CHEMBL613510 | IC50 | 5.7 | 5.47 | 2000.0 | 2 |
| Bel-7402 CHEMBL614279 | IC50 | 5.46 | 5.46 | 3510.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Tobacco mosaic virus CHEMBL613818 | IC50 | 5.28 | 5.28 | 5290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 760.0 | nM | 6.12 | Cytotoxicity against human SKOV3 cells by MTT assay | 22506620 |
| HepG2 | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human HepG2 cells by MTT assay | 22506620 |
| BGC-823 | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human BGC823 cells by MTT assay | 22506620 |
| HCT-8 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human HCT8 cells by MTT assay | 22506620 |
| Bel-7402 | IC50 | = | 3510.0 | nM | 5.46 | Cytotoxicity against human Bel7402 cells by MTT assay | 22070654 |
| NON-PROTEIN TARGET | IC50 | = | 3800.0 | nM | 5.42 | Cytotoxicity against human BCG823 cells by MTT assay | 22070654 |
| A549 | IC50 | = | 3900.0 | nM | 5.41 | Cytotoxicity against human A549 cells by MTT assay | 22506620 |
| Tobacco mosaic virus | IC50 | = | 5290.0 | nM | 5.28 | In vivo antiviral activity against Tobacco mosaic virus strain U1 (TMV) infected... | 20050684 |
| HCT-8 | IC50 | = | 5810.0 | nM | 5.24 | Cytotoxicity against human HCT8 cells by MTT assay | 22070654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20050684 | 10.1021/jf903434h | Tobacco mosaic virus | 8 |
| 3298551 | 10.1021/np50049a007 | Plasmodium berghei | 3 |
| 17896817 | 10.1021/np070236h | Babesia gibsoni | 1 |
| 3298551 | 10.1021/np50049a007 | Plasmodium falciparum | 1 |
| 3298551 | 10.1021/np50049a007 | Mus musculus | 1 |
| 22070654 | 10.1021/np200712y | HCT-8 | 1 |
| 22070654 | 10.1021/np200712y | Bel-7402 | 1 |
| 22070654 | 10.1021/np200712y | A549 | 1 |
| 22070654 | 10.1021/np200712y | NON-PROTEIN TARGET | 1 |
| 22070654 | 10.1021/np200712y | A2780 | 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 |
| - | 10.1007/s00044-011-9767-1 | Entamoeba histolytica | 1 |
Data from ChEMBL 36 via Core Engine