Compound Detail
CHEMBL1956513
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COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccc(CO)cc2)=CC(=O)C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL1956513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMBQHXSDCMUAIA-OZAJXLCCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.9
MW (Da)
3.87
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trichophyton mentagrophytes CHEMBL613162 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trichophyton mentagrophytes | IC50 | = | 1700.0 | nM | 5.77 | Antifungal activity against Trichophyton mentagrophytes IBT 2724 after 7 days by... | 22191585 |
| MDA-MB-231 | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 48 ... | 22191585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22191585 | 10.1021/jm200835c | Trichophyton mentagrophytes | 1 |
| 22191585 | 10.1021/jm200835c | MDA-MB-231 | 1 |
| 22191585 | 10.1021/jm200835c | Trichophyton rubrum | 1 |
Data from ChEMBL 36 via Core Engine