Compound Detail
CHEMBL3948254
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Basic Information
| ChEMBL ID | CHEMBL3948254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYOXEPODRRKIAE-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
5.05
ALogP
3
HBA
3
HBD
66.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.9
IC50 1 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| Estrogen receptor beta CHEMBL242 | EC50 | 5.9 | 5.9 | 1263.0 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 5.77 | 5.77 | 1711.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 8.8 | nM | 8.06 | Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured... | 27647367 |
| Estrogen receptor beta | EC50 | = | 1263.0 | nM | 5.9 | Displacement of fluorescent ES2 from recombinant human ERbeta after 2 hrs in abs... | 27647367 |
| Estrogen receptor | EC50 | = | 1711.0 | nM | 5.77 | Displacement of fluorescent ES2 from recombinant human ERalpha after 2 hrs in ab... | 27647367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27647367 | 10.1016/j.bmc.2016.08.064 | Aromatase | 2 |
| 27647367 | 10.1016/j.bmc.2016.08.064 | Estrogen receptor | 1 |
| 27647367 | 10.1016/j.bmc.2016.08.064 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine