Compound Detail
CHEMBL89475
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O=C1C=C[C@H](O)[C@@]23O[C@@]12C1(Oc2cccc4cccc(c24)O1)[C@@H]1O[C@@H]1[C@@H]3O
Basic Information
| ChEMBL ID | CHEMBL89475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUWGMDYISSBOED-CCNMWVGKSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
366.3
MW (Da)
0.46
ALogP
7
HBA
2
HBD
101.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Thioredoxin reductase CHEMBL2096978 | IC50 | 5.35 | 5.11 | 4500.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 1500.0 | nM | 5.82 | Ability to inhibit the growth of MCF-7 cell line | 11551767 |
| MDA-MB-231 | IC50 | = | 2000.0 | nM | 5.7 | Ability to inhibit the growth of MDA-MB-231 cell line | 11551767 |
| Thioredoxin reductase | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of thioredoxin-1/thioredoxin reductase system | 11551767 |
| NON-PROTEIN TARGET | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human Bel7402 cells by MTT assay | 25237727 |
| A549 | IC50 | = | 8800.0 | nM | 5.06 | Cytotoxicity against human A549 cells by MTT assay | 25237727 |
| Thioredoxin reductase | IC50 | = | 13500.0 | nM | 4.87 | Inhibition of thioredoxin reductase | 11551767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25237727 | 10.1021/np400988a | NON-PROTEIN TARGET | 3 |
| 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 |
| 25237727 | 10.1021/np400988a | Xanthomonas vesicatoria | 1 |
| 25237727 | 10.1021/np400988a | Pseudomonas | 1 |
| 25237727 | 10.1021/np400988a | Ralstonia solanacearum | 1 |
| 25237727 | 10.1021/np400988a | Staphylococcus haemolyticus | 1 |
| 25237727 | 10.1021/np400988a | Agrobacterium tumefaciens | 1 |
| 25237727 | 10.1021/np400988a | Bacillus subtilis | 1 |
| 25237727 | 10.1021/np400988a | Pyricularia oryzae | 1 |
| 25237727 | 10.1021/np400988a | A549 | 1 |
| 25237727 | 10.1021/np400988a | A2780 | 1 |
Data from ChEMBL 36 via Core Engine