Compound Detail
CHEMBL6065596
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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNCCCF)cc2F)N1C[C@H](F)CF
Basic Information
| ChEMBL ID | CHEMBL6065596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLUQOUAMBBCHSV-COLOXBMXSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
5.42
ALogP
3
HBA
2
HBD
40.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.43 | 9.025 | 0.4 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.37 | nM | 9.43 | MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... | - |
| Estrogen receptor | IC50 | = | 0.5 | nM | 9.3 | 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... | - |
| Estrogen receptor | IC50 | = | 2.5 | nM | 8.6 | ERalpha Binding Assay: Compounds were dosed directly from a compound source micr... | - |
Data from ChEMBL 36 via Core Engine