Compound Detail
CHEMBL5904118
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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCNCCCF)cc2)N1C[C@H](F)CF
Basic Information
| ChEMBL ID | CHEMBL5904118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUYQJOXNQQOWGT-YMJPAYASSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
5.14
ALogP
3
HBA
2
HBD
40.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.44 | 9.11 | 0.4 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.36 | nM | 9.44 | MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... | - |
| Estrogen receptor | IC50 | = | 0.38 | nM | 9.42 | MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... | - |
| Estrogen receptor | IC50 | = | 1.2 | nM | 8.92 | ERalpha Binding Assay: Compounds were dosed directly from a compound source micr... | - |
| Estrogen receptor | IC50 | = | 2.2 | nM | 8.66 | ERalpha Binding Assay: Compounds were dosed directly from a compound source micr... | - |
Data from ChEMBL 36 via Core Engine