Compound Detail
CHEMBL3099433
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Basic Information
| ChEMBL ID | CHEMBL3099433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYZPZHWTUNATHL-NWDGAFQWSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
220.3
MW (Da)
3.05
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.0
IC50 2 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 8.27 | 7.565 | 5.4 | 2 |
| Estrogen receptor beta CHEMBL242 | EC50 | 7.0 | 6.96 | 99.0 | 2 |
| Estrogen receptor CHEMBL206 | EC50 | 6.66 | 6.66 | 221.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 5.4 | nM | 8.27 | Agonist activity at ERbeta (unknown origin) after 22 hrs by cell-based luciferas... | 24315190 |
| Estrogen receptor beta | EC50 | = | 99.0 | nM | 7.0 | Inhibition of fluorescein-tagged estrogen binding to GST-tagged ERbeta (unknown ... | 30144697 |
| Estrogen receptor beta | EC50 | = | 121.0 | nM | 6.92 | Agonist activity at full length ERbeta (unknown origin) after 24 hrs by cell bas... | 30144697 |
| Estrogen receptor beta | IC50 | = | 137.0 | nM | 6.86 | Antagonist activity at ERbeta (unknown origin) assessed as inhibition of E2-indu... | 24315190 |
| Estrogen receptor | EC50 | = | 221.0 | nM | 6.66 | Inhibition of fluorescein-tagged estrogen binding to GST-tagged ERalpha (unknown... | 30144697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24315190 | 10.1016/j.bmc.2013.11.024 | Estrogen receptor beta | 3 |
| 24315190 | 10.1016/j.bmc.2013.11.024 | Estrogen receptor | 3 |
| 30144697 | 10.1016/j.ejmech.2018.08.006 | Estrogen receptor | 3 |
| 30144697 | 10.1016/j.ejmech.2018.08.006 | Estrogen receptor beta | 3 |
| 30144697 | 10.1016/j.ejmech.2018.08.006 | Unchecked | 2 |
| 24315190 | 10.1016/j.bmc.2013.11.024 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine