Compound Detail
CHEMBL512579
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Basic Information
| ChEMBL ID | CHEMBL512579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSEIMGCATUFLSE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
298.3
MW (Da)
3.19
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
| Ishikawa CHEMBL614649 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 880.0 | nM | 6.06 | Displacement of [3H]estradiol from human recombinant ERbeta | 12502307 |
| Estrogen receptor | IC50 | = | 10200.0 | nM | 4.99 | Displacement of [3H]estradiol from human recombinant ERalpha | 12502307 |
| Ishikawa | IC50 | = | 10500.0 | nM | 4.98 | Antiestrogenic activity in human Ishikawa cells assessed as inhibition of estrad... | 12502307 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12502307 | 10.1021/np0201164 | Ishikawa | 2 |
| 12502307 | 10.1021/np0201164 | Estrogen receptor beta | 1 |
| 12502307 | 10.1021/np0201164 | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine