Compound Detail
CHEMBL209743
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COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL209743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQHXLWMHSVRTFH-GOVKNHNUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
7.13
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 6100.0 | nM | 5.21 | Cytotoxicity against human LNCaP cell line | 16789753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16789753 | 10.1021/jm051043z | PC-3 | 2 |
| 16789753 | 10.1021/jm051043z | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine