Compound Detail
CHEMBL187673
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Basic Information
| ChEMBL ID | CHEMBL187673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDCFEVXISBNCNF-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
227.2
MW (Da)
2.91
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL2995 | IC50 | 8.02 | 8.02 | 9.5 | 1 |
| Estrogen receptor beta CHEMBL3021 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.3 | 7.3 | 50.0 | 2 |
| Estrogen receptor CHEMBL2724 | IC50 | 6.09 | 6.09 | 821.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 6.04 | 6.04 | 902.0 | 1 |
| Estrogen receptor CHEMBL3065 | IC50 | 5.88 | 5.88 | 1335.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 9.5 | nM | 8.02 | Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escher... | 15456246 |
| Estrogen receptor beta | IC50 | = | 20.0 | nM | 7.7 | Inhibition of [3H]17-beta-estradiol binding to rat ER beta expressed in Escheric... | 15456246 |
| Estrogen receptor beta | IC50 | = | 50.0 | nM | 7.3 | Inhibitory concentration against human ER beta expressed in Escherichia coli was... | 15456246 |
| Estrogen receptor beta | IC50 | = | 50.0 | nM | 7.3 | Binding affinity to ERbeta | 17459530 |
| Estrogen receptor | IC50 | = | 821.0 | nM | 6.09 | Inhibition of [3H]17-beta-estradiol binding to rat ER alpha expressed in Escheri... | 15456246 |
| Estrogen receptor | IC50 | = | 902.0 | nM | 6.04 | Inhibitory concentration against human ER alpha expressed in Escherichia coli wa... | 15456246 |
| Estrogen receptor | IC50 | = | 1335.0 | nM | 5.88 | 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 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 28437629 | 10.1016/j.ejmech.2017.03.086 | HepG2 | 1 |
| 28437629 | 10.1016/j.ejmech.2017.03.086 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine