Compound Detail
CHEMBL4642117
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Basic Information
| ChEMBL ID | CHEMBL4642117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSHGNLUDXTVAEE-UHFFFAOYSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
450.9
MW (Da)
5.07
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.63
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.13
EC50 1 meas. best 7.84
Kd 1 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | Kd | 8.33 | 8.33 | 4.7 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 8.13 | 7.765 | 7.4 | 2 |
| Estrogen receptor CHEMBL206 | EC50 | 7.84 | 7.84 | 14.5 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 7.84 | 7.84 | 14.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | Kd | = | 4.677 | nM | 8.33 | Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells ass... | 31879182 |
| Estrogen receptor beta | IC50 | = | 7.39 | nM | 8.13 | Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta li... | 31879182 |
| Estrogen receptor | EC50 | = | 14.5 | nM | 7.84 | Agonist activity at ERalpha (unknown origin) expressed in human HeLa cells asses... | 31879182 |
| Estrogen receptor | IC50 | = | 14.6 | nM | 7.84 | Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha l... | 31879182 |
| Estrogen receptor beta | IC50 | = | 40.2 | nM | 7.4 | 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 | 8 |
| 31879182 | 10.1016/j.bmc.2019.115274 | Estrogen receptor | 3 |
| 31879182 | 10.1016/j.bmc.2019.115274 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine