Compound Detail
CHEMBL4098433
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O=C(/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)NCCC(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4098433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYSWXOGEMBMHTL-KGVSQERTSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
6.85
ALogP
5
HBA
3
HBD
78.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.0 | 8.5 | 1.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 1.0 | nM | 9.0 | Induction of selective estrogen receptor alpha degradation in human MCF7 cells a... | 29562737 |
| Estrogen receptor | IC50 | = | 1.0 | nM | 9.0 | ERalpha Degradation (MCF7 Cells): Plate MCF7 cells at 0.3 million cells/mL (100 ... | - |
| Estrogen receptor | IC50 | = | 10.0 | nM | 8.0 | Induction of selective estrogen receptor alpha degradation in human MCF7 cells h... | 29562737 |
| Estrogen receptor | IC50 | = | 10.0 | nM | 8.0 | ER Transcription Assay (MCF7 Cells): The ER transcription assay is a reporter as... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29562737 | 10.1021/acs.jmedchem.7b01682 | Estrogen receptor | 3 |
| 29562737 | 10.1021/acs.jmedchem.7b01682 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine