Compound Detail
CHEMBL46937
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Basic Information
| ChEMBL ID | CHEMBL46937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMSHBDSUSOGKTP-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
513.7
MW (Da)
7.71
ALogP
5
HBA
1
HBD
49.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.6
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 9.6 | 9.6 | 0.2 | 2 |
| Estrogen receptor CHEMBL2093866 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 7.46 | 7.46 | 35.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2337.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 407.83 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 0.25 | nM | 9.6 | Displacement of [3H]estradiol from ERalpha after 4 hrs by scintillation counting | 22582136 |
| Estrogen receptor | Ki | = | 0.25 | nM | 9.6 | Binding affinity to ERalpha ligand binding domain | 22582136 |
| Estrogen receptor | IC50 | = | 10.0 | nM | 8.0 | Antagonism of estrogen action in a mammary tumor cell line was assayed via inhib... | 9003514 |
| MCF7 | IC50 | = | 33.0 | nM | 7.48 | Antiproliferative activity against human MCF7 cells after 48 hrs by [3H]-thymidi... | 22582136 |
| Estrogen receptor beta | Ki | = | 35.0 | nM | 7.46 | Displacement of [3H]estradiol from ERbeta after 4 hrs by scintillation counting | 22582136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9003514 | 10.1021/jm9606352 | Rattus norvegicus | 7 |
| 22582136 | 10.1021/ml2002532 | Rattus norvegicus | 4 |
| 9003514 | 10.1021/jm9606352 | Estrogen receptor | 2 |
| 22582136 | 10.1021/ml2002532 | Estrogen receptor | 2 |
| 22582136 | 10.1021/ml2002532 | Estrogen receptor beta | 1 |
| 22582136 | 10.1021/ml2002532 | Unchecked | 1 |
| 22582136 | 10.1021/ml2002532 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine