Compound Detail
CHEMBL101719
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Basic Information
| ChEMBL ID | CHEMBL101719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPGDQMYAMWXMLX-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.7
MW (Da)
5.65
ALogP
5
HBA
1
HBD
39.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.7 | 7.425 | 19.8 | 2 |
| MCF7 CHEMBL387 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 5.66 | 5.585 | 2183.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 19.8 | nM | 7.7 | Inhibitory concentration against estrogen receptor alpha using estrogen response... | 12825935 |
| MCF7 | IC50 | = | 36.0 | nM | 7.44 | Inhibitory concentration against MCF-7 breast tumor cells using MCF-7 assay. | 12825935 |
| Estrogen receptor | IC50 | = | 71.0 | nM | 7.15 | Inhibitory concentration against estrogen receptor alpha using radioligand bindi... | 12825935 |
| Estrogen receptor beta | IC50 | = | 2183.0 | nM | 5.66 | Inhibitory concentration against estrogen receptor 2 using estrogen response ele... | 12825935 |
| Estrogen receptor beta | IC50 | = | 3110.0 | nM | 5.51 | Inhibitory concentration against estrogen receptor 2 using radioligand binding a... | 12825935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825935 | 10.1021/jm030086h | MCF7 | 3 |
| 12825935 | 10.1021/jm030086h | Estrogen receptor | 2 |
| 12825935 | 10.1021/jm030086h | Estrogen receptor beta | 2 |
Data from ChEMBL 36 via Core Engine