Compound Detail
CHEMBL227623
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C1NC(=O)/C(=C/C=C/c2ccc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)c(Cl)c2)S1
Basic Information
| ChEMBL ID | CHEMBL227623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPQMFNSHAFNNHJ-VRRVUMSNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
492.0
MW (Da)
7.06
ALogP
4
HBA
2
HBD
66.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DU-145 CHEMBL613508 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | IC50 | = | 15000.0 | nM | 4.82 | Growth inhibition of retinoid-resistant DU145 cells after 72 hrs | 17489579 |
| NON-PROTEIN TARGET | IC50 | = | 23000.0 | nM | 4.64 | Growth inhibition of retinoid-resistant H292 cells after 72 hrs | 17489579 |
| MDA-MB-231 | IC50 | = | 24000.0 | nM | 4.62 | 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 | 4 |
| 17489579 | 10.1021/jm0613323 | MDA-MB-231 | 2 |
| 17489579 | 10.1021/jm0613323 | NON-PROTEIN TARGET | 2 |
| 17489579 | 10.1021/jm0613323 | DU-145 | 2 |
| 17489579 | 10.1021/jm0613323 | Nuclear receptor subfamily 0 group B member 2 | 1 |
Data from ChEMBL 36 via Core Engine