Compound Detail
CHEMBL3589363
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O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(Br)cc4)C2O3)cc1
Basic Information
| ChEMBL ID | CHEMBL3589363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIQVNCYKOBMWQO-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
670.6
MW (Da)
6.38
ALogP
7
HBA
3
HBD
139.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Ki 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | Ki | 7.22 | 7.22 | 60.5 | 1 |
| Estrogen receptor CHEMBL206 | Ki | 6.9 | 6.9 | 125.5 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | Ki | = | 60.5 | nM | 7.22 | Binding affinity to human ER-beta ligand binding domain after 2 hrs by competiti... | 25993269 |
| Estrogen receptor | Ki | = | 125.51 | nM | 6.9 | Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competit... | 25993269 |
| Estrogen receptor beta | IC50 | = | 250.0 | nM | 6.6 | Antagonist activity at ER-beta (unknown origin) transfected in HEK293T cells ass... | 25993269 |
| Estrogen receptor | IC50 | = | 1700.0 | nM | 5.77 | Antagonist activity at ER-alpha (unknown origin) transfected in HEK293T cells as... | 25993269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25993269 | 10.1021/acs.jmedchem.5b00099 | Estrogen receptor | 5 |
| 25993269 | 10.1021/acs.jmedchem.5b00099 | Estrogen receptor beta | 5 |
| 25993269 | 10.1021/acs.jmedchem.5b00099 | Unchecked | 2 |
| 25993269 | 10.1021/acs.jmedchem.5b00099 | MCF7 | 1 |
| 25993269 | 10.1021/acs.jmedchem.5b00099 | DU-145 | 1 |
| 25993269 | 10.1021/acs.jmedchem.5b00099 | Vero | 1 |
Data from ChEMBL 36 via Core Engine