Compound Detail
CHEMBL3774642
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CCCCCCCCCC(=O)Oc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCCC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3774642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLVNOWIAZUYIKY-NXKIGICWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
567.8
MW (Da)
9.58
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.82 | 5.82 | 1520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 81.0 | nM | 7.09 | Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid... | 26896706 |
| MCF7 | IC50 | = | 1520.0 | nM | 5.82 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 26896706 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26896706 | 10.1016/j.ejmech.2016.02.026 | MCF7 | 1 |
| 26896706 | 10.1016/j.ejmech.2016.02.026 | Estrogen receptor | 1 |
| 26896706 | 10.1016/j.ejmech.2016.02.026 | Estrogen receptor beta | 1 |
| 26896706 | 10.1016/j.ejmech.2016.02.026 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine