Compound Detail
CHEMBL491120
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COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccc(-c3ccccc3)cc2)=CC(=O)C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL491120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFPJCDKJLCZACG-JWRCQZCYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.0
MW (Da)
6.05
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.41
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of centrosomal clustering in human SCC114 cells expressing GFPalpha-t... | 19402668 |
| MDA-MB-231 | IC50 | = | 5800.0 | nM | 5.24 | Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 48 ... | 22191585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19402668 | 10.1021/jm801517j | Unchecked | 1 |
| 22191585 | 10.1021/jm200835c | MDA-MB-231 | 1 |
| 22191585 | 10.1021/jm200835c | Trichophyton mentagrophytes | 1 |
| 22191585 | 10.1021/jm200835c | Trichophyton rubrum | 1 |
Data from ChEMBL 36 via Core Engine