Compound Detail
CHEMBL4092985
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COc1ccc([C@]2(c3cc(OC)c(OC)c(OC)c3)CC(C#N)=C(c3ccccc3)O2)cc1O
Basic Information
| ChEMBL ID | CHEMBL4092985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZLJTROGPKFEDS-MHZLTWQESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
5.03
ALogP
7
HBA
1
HBD
90.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 10200.0 | nM | 4.99 | 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