Compound Detail
CHEMBL1222035
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CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
Basic Information
| ChEMBL ID | CHEMBL1222035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVVFOLSZMQVDKV-KXQIQQEYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
525.8
MW (Da)
7.99
ALogP
3
HBA
2
HBD
60.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.81
IC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | Ki | 8.81 | 8.6325 | 1.5 | 4 |
| Estrogen receptor CHEMBL206 | IC50 | 7.3 | 6.885 | 50.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 1.53 | nM | 8.81 | Apparent inhibition constant for estrogen receptor in Human Breast cancer cytoso... | 9216828 |
| Estrogen receptor | Ki | = | 1.76 | nM | 8.75 | Apparent inhibition constant for estrogen receptor in Human uterine cytosol in 2... | 9216828 |
| Estrogen receptor | Ki | = | 2.33 | nM | 8.63 | Apparent inhibition constant for estrogen receptor in Human uterine cytosol in 3... | 9216828 |
| Estrogen receptor | Ki | = | 4.6 | nM | 8.34 | Inhibition of estradiol binding to estrogen receptor in Human Breast cancer cyto... | 9216828 |
| Estrogen receptor | IC50 | = | 50.0 | nM | 7.3 | Antagonist activity at ERalpha in human T47D-KBLuc cells assessed as inhibition ... | 26613635 |
| Estrogen receptor | IC50 | = | 340.0 | nM | 6.47 | Antagonist activity at luciferase-fused ERalpha in human HEK293 cells expressing... | 26613635 |
| MCF7 | IC50 | = | 930.0 | nM | 6.03 | Antiproliferative activity against human MCF7 cells treated for 48 hrs followed ... | 26613635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9216828 | 10.1021/jm970095o | Estrogen receptor | 8 |
| 2033587 | 10.1021/jm00109a014 | Estrogen receptor | 3 |
| - | 10.1016/0960-894X(96)00472-6 | Estrogen receptor | 3 |
| 20659801 | 10.1016/j.bmcl.2010.06.151 | Estrogen receptor | 2 |
| 20659801 | 10.1016/j.bmcl.2010.06.151 | Estrogen receptor beta | 2 |
| 26613635 | 10.1016/j.bmc.2015.11.005 | Estrogen receptor | 2 |
| 26613635 | 10.1016/j.bmc.2015.11.005 | Histone deacetylase 3 | 1 |
| 26613635 | 10.1016/j.bmc.2015.11.005 | Histone deacetylase 6 | 1 |
| 26613635 | 10.1016/j.bmc.2015.11.005 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine