Compound Detail
CHEMBL90563
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O=C1[C@@H]2O[C@@H]2C2(Oc3cccc4cccc(c34)O2)[C@]23O[C@]12CCCC3=O
Basic Information
| ChEMBL ID | CHEMBL90563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBWNSRYEACJDLO-GDAAHCPNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
350.3
MW (Da)
1.92
ALogP
6
HBA
0
HBD
77.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Thioredoxin reductase CHEMBL2096978 | IC50 | 4.87 | 4.87 | 13500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 2800.0 | nM | 5.55 | Ability to inhibit the growth of MCF-7 cell line | 11551767 |
| MDA-MB-231 | IC50 | = | 2900.0 | nM | 5.54 | Ability to inhibit the growth of MDA-MB-231 cell line | 11551767 |
| Thioredoxin reductase | IC50 | = | 13500.0 | nM | 4.87 | Inhibition of thioredoxin-1/thioredoxin reductase system | 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