Compound Detail
CHEMBL181484
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CC/C(=C(/CCCCCC(=O)N(C)CCCSCCCC(F)(F)C(F)(F)F)c1ccc(O)cc1)c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL181484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCALXNYNUMWTFT-BYYHNAKLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
601.7
MW (Da)
8.93
ALogP
4
HBA
2
HBD
60.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | IC50 | 6.51 | 6.335 | 310.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 310.0 | nM | 6.51 | Inhibition of 10e-9 M E2 stimulated transcriptional activation in ER+MCF-7/2a br... | 15324884 |
| Estrogen receptor | IC50 | = | 700.0 | nM | 6.16 | Inhibition of 10e-9 M E2 stimulated MCF-7 breast cancer cell proliferation | 15324884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15324884 | 10.1016/j.bmcl.2004.06.098 | Estrogen receptor | 3 |
Data from ChEMBL 36 via Core Engine