Compound Detail
CHEMBL3218733
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COc1cc(-c2c3c4cc(OC)c(O)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)ccc1O
Basic Information
| ChEMBL ID | CHEMBL3218733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSIZYNJLCKQGFM-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
4.90
ALogP
8
HBA
4
HBD
125.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.52 | 7.22 | 30.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.5 | 6.5 | 317.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human MOLT3 cells after 48 hrs by XTT assay | - |
| NON-PROTEIN TARGET | IC50 | = | 120.0 | nM | 6.92 | Cytotoxicity against human HuCCa1 cells after 48 hrs by XTT assay | - |
| HepG2 | IC50 | = | 130.0 | nM | 6.89 | Cytotoxicity against human HepG2 cells after 48 hrs by XTT assay | - |
| HeLa | IC50 | = | 317.0 | nM | 6.5 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability me... | 38508119 |
| A549 | IC50 | = | 740.0 | nM | 6.13 | Cytotoxicity against human A549 cells after 48 hrs by XTT assay | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C1MD00003A | NON-PROTEIN TARGET | 2 |
| - | 10.1039/C1MD00003A | HepG2 | 1 |
| - | 10.1039/C1MD00003A | A549 | 1 |
| 38508119 | 10.1016/j.ejmech.2024.116294 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine