Compound Detail
CHEMBL1222036
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O=C(O)/C=C/c1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL1222036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBSQBBOGPJGCFE-PJQLUOCWSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
6.47
ALogP
6
HBA
2
HBD
87.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.09
EC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.09 | 6.88 | 82.0 | 2 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
| Estrogen receptor beta CHEMBL242 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 82.0 | nM | 7.09 | Antagonist activity at human wild type ERalpha expressed in HEK293T cells co-exp... | 20659801 |
| Estrogen receptor beta | IC50 | = | 104.0 | nM | 6.98 | Antagonist activity at human wild type ERbeta expressed in human HeLa cells co-e... | 20659801 |
| Estrogen receptor beta | EC50 | = | 150.0 | nM | 6.82 | Antagonist activity at human wild type ERbeta expressed in human HeLa cells co-e... | 20659801 |
| Estrogen receptor | IC50 | = | 212.0 | nM | 6.67 | Antagonist activity at human ERalpha E353A mutant expressed in HEK293T cells co-... | 20659801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20659801 | 10.1016/j.bmcl.2010.06.151 | Estrogen receptor beta | 6 |
| 20659801 | 10.1016/j.bmcl.2010.06.151 | Estrogen receptor | 4 |
| 20659801 | 10.1016/j.bmcl.2010.06.151 | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine