Compound Detail
CHEMBL459546
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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)C=C(C)C)[C@@H]24
Basic Information
| ChEMBL ID | CHEMBL459546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZZYHIMVKOHVIH-VILODJCFSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
0.52
ALogP
11
HBA
3
HBD
165.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | IC50 | 7.54 | 7.54 | 29.2 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| SW1990 CHEMBL1075592 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear factor erythroid 2-related factor 2 | IC50 | = | 29.19 | nM | 7.54 | Inhibition of NRF2 in human MDA-MB-231 cells harboring ARE-GFP-Luc assessed as r... | 31270017 |
| SARS-CoV-2 | IC50 | = | 49.0 | nM | 7.31 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 36399766 |
| HCT-116 | IC50 | = | 67.0 | nM | 7.17 | Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by W... | 33289552 |
| MDA-MB-231 | IC50 | = | 81.0 | nM | 7.09 | Cytotoxicity against human MDA-MB-231 cells incubated for 72 hrs by MTT assay | 33289552 |
| MCF7 | IC50 | = | 83.0 | nM | 7.08 | Cytotoxicity against human MCF-7 cells incubated for 72 hrs by MTT assay | 33289552 |
| SW1990 | IC50 | = | 100.0 | nM | 7.0 | Antiproliferative activity against human SW1990 incubated for 72 hrs by sulphorh... | 33289552 |
| PANC-1 | IC50 | = | 360.0 | nM | 6.44 | Cytotoxicity against human Panc-1 cells incubated for 72 hrs by sulphorhodamine ... | 33289552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32971261 | 10.1016/j.bmcl.2020.127553 | ADMET | 7 |
| 32971261 | 10.1016/j.bmcl.2020.127553 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 6 |
| 32971261 | 10.1016/j.bmcl.2020.127553 | Unchecked | 2 |
| 31270017 | 10.1016/j.bmcl.2019.06.049 | Nuclear factor erythroid 2-related factor 2 | 1 |
| 32971261 | 10.1016/j.bmcl.2020.127553 | No relevant target | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | HCT-116 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | PANC-1 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | SW1990 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | MCF7 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | MDA-MB-231 | 1 |
| 33248849 | 10.1016/j.ejmech.2020.113030 | HT-29 | 1 |
| 36399766 | 10.1021/acs.jnatprod.2c00736 | SARS-CoV-2 | 1 |
| 37172476 | 10.1016/j.ejmech.2023.115415 | PC-12 | 1 |
Data from ChEMBL 36 via Core Engine