Compound Detail
CHEMBL226068
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O=CC(=O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL226068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUYZFPYPEGBXOI-DAFODLJHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
420.9
MW (Da)
5.96
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| KG-1 CHEMBL612264 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 7000.0 | nM | 5.16 | Growth inhibition of retinoid-resistant H292 cells after 72 hrs | 17489579 |
| DU-145 | IC50 | = | 7800.0 | nM | 5.11 | Growth inhibition of retinoid-resistant DU145 cells after 72 hrs | 17489579 |
| KG-1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of cell proliferation in retinoid-resistant KG1 cells after 48 hrs | 17489579 |
| MDA-MB-231 | IC50 | = | 14000.0 | nM | 4.85 | Growth inhibition of retinoid-resistant MDA-MB-231 cells after 72 hrs | 17489579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17489579 | 10.1021/jm0613323 | KG-1 | 5 |
| 17489579 | 10.1021/jm0613323 | MDA-MB-231 | 2 |
| 17489579 | 10.1021/jm0613323 | NON-PROTEIN TARGET | 2 |
| 17489579 | 10.1021/jm0613323 | DU-145 | 2 |
Data from ChEMBL 36 via Core Engine