Compound Detail
CHEMBL5873454
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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCNCCCF)cc2F)N1CC(F)F
Basic Information
| ChEMBL ID | CHEMBL5873454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGKFXJICTNLRKK-SGANQWHYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
5.38
ALogP
3
HBA
2
HBD
40.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.38 | 9.0 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.42 | nM | 9.38 | MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... | - |
| Estrogen receptor | IC50 | = | 2.4 | nM | 8.62 | ERalpha Binding Assay: Compounds were dosed directly from a compound source micr... | - |
Data from ChEMBL 36 via Core Engine