Compound Detail
CHEMBL4587197
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CC(C)(F)CN1[C@@H]2C=CC[C@@]1(c1c(F)cc(/C=C/C(=O)O)cc1F)c1[nH]c3ccccc3c1C2
Basic Information
| ChEMBL ID | CHEMBL4587197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCKKIHGDLPBTJU-SAEWTEAUSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
5.72
ALogP
2
HBA
2
HBD
56.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.2 | 9.0 | 0.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.003 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.631 | nM | 9.2 | Displacement of fluorescent labelled fluormone ES2 from human recombinant GST ta... | 31620239 |
| Estrogen receptor | IC50 | = | 1.585 | nM | 8.8 | Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... | 31620239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31620239 | 10.1021/acsmedchemlett.9b00370 | ADMET | 3 |
| 31620239 | 10.1021/acsmedchemlett.9b00370 | Estrogen receptor | 3 |
| 31620239 | 10.1021/acsmedchemlett.9b00370 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine