Compound Detail
CHEMBL4646249
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Basic Information
| ChEMBL ID | CHEMBL4646249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXBKTRIYEOEIHJ-UHFFFAOYSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
268.2
MW (Da)
3.79
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.01
EC50 1 meas. best 6.96
Kd 1 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | Kd | 7.37 | 7.37 | 42.7 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.01 | 6.745 | 96.8 | 2 |
| Estrogen receptor CHEMBL206 | EC50 | 6.96 | 6.96 | 109.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 6.74 | 6.74 | 181.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | Kd | = | 42.66 | nM | 7.37 | Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells ass... | 31879182 |
| Estrogen receptor beta | IC50 | = | 96.8 | nM | 7.01 | Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta li... | 31879182 |
| Estrogen receptor | EC50 | = | 109.0 | nM | 6.96 | Agonist activity at ERalpha (unknown origin) expressed in human HeLa cells asses... | 31879182 |
| Estrogen receptor | IC50 | = | 181.0 | nM | 6.74 | Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha l... | 31879182 |
| Estrogen receptor beta | IC50 | = | 331.0 | nM | 6.48 | Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells ass... | 31879182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31879182 | 10.1016/j.bmc.2019.115274 | Estrogen receptor beta | 9 |
| 31879182 | 10.1016/j.bmc.2019.115274 | Estrogen receptor | 4 |
| 31879182 | 10.1016/j.bmc.2019.115274 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine