Compound Detail
CHEMBL1956522
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COc1cccc(COC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)c1
Basic Information
| ChEMBL ID | CHEMBL1956522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRVZTYDFXPQGHH-OZAJXLCCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.9
MW (Da)
4.39
ALogP
7
HBA
0
HBD
80.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 25000.0 | nM | 4.6 | 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 | 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