Compound Detail
CHEMBL443535
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CCCC(=O)[C@@H](C)C1CC2C(CC=C3C[C@@H](O)CC[C@@]32C)C2C[C@H](OC3OCC(O)C(OC4OCC(O)C(O)C4OC(=O)c4ccc(OC)cc4)C3OC(C)=O)[C@@H](O)[C@]21C
Basic Information
| ChEMBL ID | CHEMBL443535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRPSBWSRMLRXIK-JQPONXGRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
845.0
MW (Da)
3.24
ALogP
15
HBA
5
HBD
217.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| BEL-7404 tumor cell line CHEMBL614280 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| AGS CHEMBL613860 | IC50 | 5.72 | 5.72 | 1920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 20.0 | nM | 7.7 | In vitro antitumor activity of compound against MCF-7 cell line (human breast ca... | 15125932 |
| BEL-7404 tumor cell line | IC50 | = | 32.0 | nM | 7.5 | In vitro antitumor activity of compound against 7404 cell line (human liver carc... | 15125932 |
| AGS | IC50 | = | 1920.0 | nM | 5.72 | 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