Compound Detail
CHEMBL188230
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Basic Information
| ChEMBL ID | CHEMBL188230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVKNUINNULNHGO-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
255.2
MW (Da)
2.72
ALogP
5
HBA
2
HBD
83.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL2995 | IC50 | 7.78 | 7.78 | 16.5 | 1 |
| Estrogen receptor beta CHEMBL3021 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.23 | 7.23 | 59.0 | 2 |
| Estrogen receptor CHEMBL2724 | IC50 | 5.65 | 5.65 | 2252.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 5.58 | 5.58 | 2638.0 | 1 |
| Estrogen receptor CHEMBL3065 | IC50 | 5.58 | 5.58 | 2601.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 16.5 | nM | 7.78 | Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escher... | 15456246 |
| Estrogen receptor beta | IC50 | = | 29.0 | nM | 7.54 | Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escheric... | 15456246 |
| Estrogen receptor beta | IC50 | = | 59.0 | nM | 7.23 | Inhibitory concentration against human ER beta expressed in Escherichia coli was... | 15456246 |
| Estrogen receptor beta | IC50 | = | 59.0 | nM | 7.23 | Binding affinity to ERbeta | 17459530 |
| Estrogen receptor | IC50 | = | 2252.0 | nM | 5.65 | Inhibition of [3H]17-beta-estradiol binding to rat ER alpha expressed in Escheri... | 15456246 |
| Estrogen receptor | IC50 | = | 2638.0 | nM | 5.58 | Inhibitory concentration against human ER alpha expressed in Escherichia coli wa... | 15456246 |
| Estrogen receptor | IC50 | = | 2601.0 | nM | 5.58 | Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Esche... | 15456246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456246 | 10.1021/jm049719y | Estrogen receptor | 6 |
| 15456246 | 10.1021/jm049719y | Estrogen receptor beta | 3 |
| 17459530 | 10.1016/j.ejmech.2007.03.002 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine