Compound Detail
CHEMBL5200512
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O=C(OC(Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2cc(O)c(O)cc2[C@H](c2ccc(O)c(O)c2)[C@H]1C(=O)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5200512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKWZFIDWHLCPHJ-PTMYVKAOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
718.6
MW (Da)
2.95
ALogP
14
HBA
10
HBD
289.0
PSA (Ų)
0.08
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 390.0 | nM | 6.41 | 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