Compound Detail
CHEMBL2313578
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COc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O
Basic Information
| ChEMBL ID | CHEMBL2313578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCHOYOLHWYWSBD-CPPMQADQSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
2.67
ALogP
10
HBA
4
HBD
144.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.9 | 4.89 | 12700.0 | 2 |
| PC-3 CHEMBL390 | IC50 | 4.77 | 4.77 | 16900.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.71 | 4.71 | 19300.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.7 | 4.7 | 20100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 12700.0 | nM | 4.9 | Cytotoxicity against human Huh7.5.1 cells after 72 hrs | 23673225 |
| NON-PROTEIN TARGET | IC50 | = | 13300.0 | nM | 4.88 | Antiproliferative activity against human Huh7.5.1 cells after 72 hrs after ATPli... | 23260576 |
| PC-3 | IC50 | = | 16900.0 | nM | 4.77 | Antiproliferative activity against human PC3 cells after 72 hrs after ATPlite ki... | 23260576 |
| DU-145 | IC50 | = | 19300.0 | nM | 4.71 | Antiproliferative activity against human DU145 cells after 72 hrs after ATPlite ... | 23260576 |
| LNCaP | IC50 | = | 20100.0 | nM | 4.7 | 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 |
| 23673225 | 10.1016/j.bmc.2013.04.017 | ADMET | 1 |
| 23673225 | 10.1016/j.bmc.2013.04.017 | Cytochrome P450 3A4/3A5 | 1 |
| 23673225 | 10.1016/j.bmc.2013.04.017 | Cytochrome P450 2C9 | 1 |
| 23673225 | 10.1016/j.bmc.2013.04.017 | Hepatitis C virus | 1 |
| 23673225 | 10.1016/j.bmc.2013.04.017 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine