Compound Detail
CHEMBL286452
ALFATRADIOL 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL286452 |
| Name | ALFATRADIOL |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | VOXZDWNPVJITMN-SFFUCWETSA-N |
4
Targets
6
Activities
2
Assay Types
1
PK Parameters
14
Publications
8
Known Names
Molecular Properties
272.4
MW (Da)
3.61
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
EC50 5 meas. best 9.42
IC50 1 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 9.42 | 9.42 | 0.4 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 8.82 | 7.53 | 1.5 | 2 |
| Estrogen receptor beta CHEMBL242 | EC50 | 8.35 | 7.13 | 4.5 | 2 |
| Androgen receptor CHEMBL3072 | IC50 | 4.12 | 4.12 | 75857.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 807000000.0 | M-1 | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 0.382 | nM | 9.42 | Growth response in cultures of MCF-7 (human breast cancer cell line) cells | 9357533 |
| Estrogen receptor | EC50 | = | 1.5 | nM | 8.82 | Activation of estrogen response element in HeLa cells stably transfected with hu... | 11906280 |
| Estrogen receptor beta | EC50 | = | 4.5 | nM | 8.35 | Activation of estrogen response element in HeLa cells stably transfected with hu... | 11906280 |
| Estrogen receptor | EC50 | = | 570.0 | nM | 6.24 | Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen recept... | 11906280 |
| Estrogen receptor beta | EC50 | = | 1230.0 | nM | 5.91 | Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen recept... | 11906280 |
| Androgen receptor | IC50 | = | 75857.76 | nM | 4.12 | Inhibitory concentration against recombinant rat androgen receptor expressed in ... | 16134935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11906280 | 10.1021/jm015577l | Estrogen receptor beta | 2 |
| 11906280 | 10.1021/jm015577l | Estrogen receptor | 2 |
| 8126710 | 10.1021/jm00031a020 | Estrogen receptor | 2 |
| - | 10.1016/0960-894X(96)00309-5 | Estrogen receptor | 2 |
| 19772289 | 10.1021/jm900921c | 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 | 2 |
| 2391679 | 10.1021/jm00171a002 | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
| 9357533 | 10.1021/jm9703294 | Estrogen receptor | 1 |
| 9357533 | 10.1021/jm9703294 | MCF7 | 1 |
| 9599231 | 10.1021/jm970406v | Estrogen receptor | 1 |
| 16134935 | 10.1021/jm050403f | Androgen receptor | 1 |
| 16520733 | 10.1038/nchembio775 | G-protein coupled estrogen receptor 1 | 1 |
| 16520733 | 10.1038/nchembio775 | Estrogen receptor | 1 |
| 16520733 | 10.1038/nchembio775 | Estrogen receptor beta | 1 |
| 10836148 | 10.1146/annurev.pharmtox.40.1.581 | UDP-glucuronosyltransferase 1A1 | 1 |
Data from ChEMBL 36 via Core Engine