Compound Detail
CHEMBL96545
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COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4CC5C6CC=C7C[C@@H](O)CC[C@]7(C)C6CC([C@H](C)C(C)=O)[C@]5(C)[C@@H]4O)C3OC(C)=O)OCC(O)C2O)cc1
Basic Information
| ChEMBL ID | CHEMBL96545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZUHSAYHFFWGTK-RXLDPZNNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
816.9
MW (Da)
2.46
ALogP
15
HBA
5
HBD
217.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BEL-7404 tumor cell line CHEMBL614280 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.18 | 5.18 | 6610.0 | 1 |
| AGS CHEMBL613860 | IC50 | 5.16 | 5.16 | 6980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BEL-7404 tumor cell line | IC50 | = | 2900.0 | nM | 5.54 | In vitro antitumor activity of compound against 7404 cell line (human liver carc... | 15125932 |
| MCF7 | IC50 | = | 6610.0 | nM | 5.18 | In vitro antitumor activity of compound against MCF-7 cell line (human breast ca... | 15125932 |
| AGS | IC50 | = | 6980.0 | nM | 5.16 | In vitro antitumor activity of compound against AGS cell line (human stomach can... | 15125932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15125932 | 10.1016/j.bmcl.2004.03.081 | AGS | 1 |
| 15125932 | 10.1016/j.bmcl.2004.03.081 | BEL-7404 tumor cell line | 1 |
| 15125932 | 10.1016/j.bmcl.2004.03.081 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine