Compound Detail
CHEMBL5951441
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COc1cc(OCCNCCCF)ncc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
Basic Information
| ChEMBL ID | CHEMBL5951441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAMHLLFOXBFWLA-PUAOIOHZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
4.50
ALogP
5
HBA
2
HBD
62.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.77 | 9.27 | 0.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.17 | nM | 9.77 | MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... | - |
| Estrogen receptor | IC50 | = | 1.7 | nM | 8.77 | ERalpha Binding Assay: Compounds were dosed directly from a compound source micr... | - |
Data from ChEMBL 36 via Core Engine