Compound Detail
CHEMBL1770264
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COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@@H]4CC([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]5(C)CC[C@H]6[C@@H](CC[C@H]7C[C@@H](O)CC[C@@]76C)[C@H]45)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL1770264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUAKKOAFAATFKW-QMXPOSQGSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
875.1
MW (Da)
3.96
ALogP
15
HBA
5
HBD
217.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-8 CHEMBL613510 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| KETR3 CHEMBL614637 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 6.55 | 6.55 | 283.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.3 | 6.3 | 499.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 6.28 | 6.28 | 522.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.26 | 6.26 | 545.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.07 | 6.07 | 843.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-8 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human HCT8 cells by MTT assay | 21482468 |
| KETR3 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human Ketr3 cells by MTT assay | 21482468 |
| BGC-823 | IC50 | = | 283.0 | nM | 6.55 | Cytotoxicity against human BGC823 cells by MTT assay | 21482468 |
| MCF7 | IC50 | = | 499.0 | nM | 6.3 | Cytotoxicity against human MCF7 cells by MTT assay | 21482468 |
| Bel-7402 | IC50 | = | 522.0 | nM | 6.28 | Cytotoxicity against human Bel7402 cells by MTT assay | 21482468 |
| A2780 | IC50 | = | 545.0 | nM | 6.26 | Cytotoxicity against human A2780 cells by MTT assay | 21482468 |
| A549 | IC50 | = | 843.0 | nM | 6.07 | Cytotoxicity against human A549 cells by MTT assay | 21482468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21482468 | 10.1016/j.bmcl.2011.03.065 | Bel-7402 | 1 |
| 21482468 | 10.1016/j.bmcl.2011.03.065 | A2780 | 1 |
| 21482468 | 10.1016/j.bmcl.2011.03.065 | MCF7 | 1 |
| 21482468 | 10.1016/j.bmcl.2011.03.065 | A549 | 1 |
| 21482468 | 10.1016/j.bmcl.2011.03.065 | BGC-823 | 1 |
| 21482468 | 10.1016/j.bmcl.2011.03.065 | HCT-8 | 1 |
| 21482468 | 10.1016/j.bmcl.2011.03.065 | KETR3 | 1 |
Data from ChEMBL 36 via Core Engine