Compound Detail
CHEMBL5430945
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COc1cc(OCCNCCCF)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
Basic Information
| ChEMBL ID | CHEMBL5430945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIEXFLDLMUXGOD-XHCCPWGMSA-N |
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.58
ALogP
5
HBA
2
HBD
58.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.8 | 9.33 | 0.2 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.061 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.1585 | nM | 9.8 | Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... | 36727211 |
| Estrogen receptor | IC50 | = | 0.16 | nM | 9.8 | 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 | = | 1.585 | nM | 8.8 | Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive... | 36727211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36727211 | 10.1021/acs.jmedchem.2c01964 | Estrogen receptor | 3 |
| 36727211 | 10.1021/acs.jmedchem.2c01964 | ADMET | 2 |
| 36727211 | 10.1021/acs.jmedchem.2c01964 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine