Compound Detail
CHEMBL88831
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O=C1C=CC2(Oc3cccc4cccc(c34)O2)c2cccc(OCc3ccc(-c4ccccc4C(F)(F)F)o3)c21
Basic Information
| ChEMBL ID | CHEMBL88831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVRLEHHGUFNUMW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
8.07
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 4900.0 | nM | 5.31 | Ability to inhibit the growth of MDA-MB-231 cell line | 11551767 |
| MCF7 | IC50 | = | 5000.0 | nM | 5.3 | Ability to inhibit the growth of MCF-7 cell line | 11551767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11551767 | 10.1016/s0960-894x(01)00525-x | Thioredoxin reductase | 2 |
| 11551767 | 10.1016/s0960-894x(01)00525-x | MDA-MB-231 | 1 |
| 11551767 | 10.1016/s0960-894x(01)00525-x | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine