Compound Detail
CHEMBL2313580
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COC[C@@H]1Oc2ccc([C@H]3Oc4cc(OC)cc(OC)c4C(=O)[C@@H]3O)cc2O[C@H]1c1ccc(OC)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL2313580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBOJKFQTJUQFEL-HSNHEXMOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
3.93
ALogP
10
HBA
1
HBD
111.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 4.84 | 4.84 | 14400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.52 | 4.52 | 30100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 14400.0 | nM | 4.84 | Antiproliferative activity against human PC3 cells after 72 hrs after ATPlite ki... | 23260576 |
| NON-PROTEIN TARGET | IC50 | = | 15600.0 | nM | 4.81 | Antiproliferative activity against human Huh7.5.1 cells after 72 hrs after ATPli... | 23260576 |
| DU-145 | IC50 | = | 24000.0 | nM | 4.62 | Antiproliferative activity against human DU145 cells after 72 hrs after ATPlite ... | 23260576 |
| LNCaP | IC50 | = | 30100.0 | nM | 4.52 | Antiproliferative activity against human LNCAP cells after 72 hrs after ATPlite ... | 23260576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23260576 | 10.1016/j.bmc.2012.11.035 | Hepatitis C virus | 1 |
| 23260576 | 10.1016/j.bmc.2012.11.035 | Cytochrome P450 2C9 | 1 |
| 23260576 | 10.1016/j.bmc.2012.11.035 | NON-PROTEIN TARGET | 1 |
| 23260576 | 10.1016/j.bmc.2012.11.035 | LNCaP | 1 |
| 23260576 | 10.1016/j.bmc.2012.11.035 | PC-3 | 1 |
| 23260576 | 10.1016/j.bmc.2012.11.035 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine