Compound Detail
CHEMBL5278132
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COc1ccc(CC2c3cc(O)c(O)c(OC)c3Oc3cc(O)c4c(c32)CCc2cc(O)ccc2-4)cc1
Basic Information
| ChEMBL ID | CHEMBL5278132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBZOAIWFOYLZMQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
5.77
ALogP
7
HBA
4
HBD
108.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.6 | 4.6 | 25200.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.52 | 4.52 | 30400.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.29 | 4.29 | 51300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 25200.0 | nM | 4.6 | Cytotoxicity against human MDA-MB-231 cells assessed as cell viability incubated... | 32711292 |
| HT-29 | IC50 | = | 30400.0 | nM | 4.52 | Cytotoxicity against human HT-29 cells assessed as cell viability incubated for ... | 32711292 |
| HepG2 | IC50 | = | 51300.0 | nM | 4.29 | Cytotoxicity against human HepG2 cells assessed as cell viability incubated for ... | 32711292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32711292 | 10.1016/j.ejmech.2020.112530 | MDA-MB-231 | 1 |
| 32711292 | 10.1016/j.ejmech.2020.112530 | HepG2 | 1 |
| 32711292 | 10.1016/j.ejmech.2020.112530 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine