Compound Detail
CHEMBL4060324
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COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccccc3[N+](=O)[O-])=NO2)cc1O
Basic Information
| ChEMBL ID | CHEMBL4060324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFMPROGNKNFFBZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
4.40
ALogP
9
HBA
1
HBD
121.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 5.09 | 5.09 | 8210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 8210.0 | nM | 5.09 | Cytotoxicity against human PC3 cells assessed as reduction in cell viability inc... | 28803799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28803799 | 10.1016/j.bmc.2017.07.048 | PC-3 | 1 |
| 28803799 | 10.1016/j.bmc.2017.07.048 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine