Compound Detail
CHEMBL6030138
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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCC(CO)NCCCF)cc2F)N1CC(C)(C)F
Basic Information
| ChEMBL ID | CHEMBL6030138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJKCZHRTBOTZPI-VZIYBIKRSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
5.22
ALogP
4
HBA
3
HBD
60.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.85 | 9.1683 | 0.1 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.14 | nM | 9.85 | MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... | - |
| Estrogen receptor | IC50 | = | 0.24 | nM | 9.62 | MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... | - |
| Estrogen receptor | IC50 | = | 0.26 | nM | 9.59 | MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... | - |
| Estrogen receptor | IC50 | = | 1.8 | nM | 8.74 | 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... | - |
| Estrogen receptor | IC50 | = | 2.8 | nM | 8.55 | ERalpha Binding Assay: Compounds were dosed directly from a compound source micr... | - |
Data from ChEMBL 36 via Core Engine