Compound Detail
CHEMBL5175097
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COc1cc([C@H]2c3cc(O)c(OC)cc3C=C3C(=O)OC[C@H]4O[C@@](CO)(O[C@H]5O[C@H](COC(=O)/C=C/c6ccc(O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)cc6)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](OC(=O)[C@@H]32)[C@@H]4O)ccc1O
Basic Information
| ChEMBL ID | CHEMBL5175097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYAMCWFUYOXJOW-NSFIHDFJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
984.9
MW (Da)
-1.54
ALogP
23
HBA
10
HBD
345.8
PSA (Ų)
0.06
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 210.0 | nM | 6.68 | Cytotoxicity against human HeLa cells assessed as inhibition of cell growth and ... | 36126331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36126331 | 10.1021/acs.jnatprod.2c00151 | PC-3 | 1 |
| 36126331 | 10.1021/acs.jnatprod.2c00151 | HeLa | 1 |
| 36126331 | 10.1021/acs.jnatprod.2c00151 | SH-SY5Y | 1 |
| 36126331 | 10.1021/acs.jnatprod.2c00151 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine