Compound Detail
CHEMBL3622994
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Basic Information
| ChEMBL ID | CHEMBL3622994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMHQHODPRWKKPO-ZUOKHONESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
340.9
MW (Da)
4.15
ALogP
2
HBA
2
HBD
39.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.4 | 7.235 | 39.8 | 2 |
| Progesterone receptor CHEMBL208 | IC50 | 6.14 | 6.14 | 724.4 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.86 | 4.86 | 13803.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 39.81 | nM | 7.4 | Binding affinity to ERalpha receptor (unknown origin) | 26407012 |
| Estrogen receptor | IC50 | = | 85.11 | nM | 7.07 | Antagonist activity at ERalpha receptor in human MCF7 cells | 26407012 |
| Progesterone receptor | IC50 | = | 724.44 | nM | 6.14 | Antagonist activity at progesterone receptor in human MCF cells assessed as estr... | 26407012 |
| MCF7 | IC50 | = | 13803.84 | nM | 4.86 | Antiproliferative activity against human MCF7 cells | 26407012 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Progesterone receptor | 3 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Estrogen receptor | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine