Compound Detail
CHEMBL88230
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Basic Information
| ChEMBL ID | CHEMBL88230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVOXAJYEGVDSQA-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
316.3
MW (Da)
3.92
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thioredoxin reductase CHEMBL2096978 | IC50 | 6.46 | 5.69 | 350.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thioredoxin reductase | IC50 | = | 350.0 | nM | 6.46 | Inhibition of thioredoxin-1/thioredoxin reductase system | 11551767 |
| MCF7 | IC50 | = | 1000.0 | nM | 6.0 | Ability to inhibit the growth of MCF-7 cell line | 11551767 |
| NON-PROTEIN TARGET | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human CHP100 cells after 24 hrs by MTT assay | 26539727 |
| MDA-MB-231 | IC50 | = | 2400.0 | nM | 5.62 | Ability to inhibit the growth of MDA-MB-231 cell line | 11551767 |
| Thioredoxin reductase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of thioredoxin reductase | 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 |
| 26539727 | 10.1021/acs.jnatprod.5b00717 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine