Compound Detail
CHEMBL5094545
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CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCN)cc1)c1ccccc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5094545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIKZMKQRCDKPPU-XNMGZVBDSA-N |
| Parent Compound | CHEMBL5096079 |
| Active Moiety | CHEMBL5096079 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
4.85
ALogP
3
HBA
3
HBD
75.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 3.6 | nM | 8.44 | Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells ass... | 33904307 |
| Estrogen receptor | IC50 | = | 5.3 | nM | 8.28 | Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells as... | 33904307 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33904307 | 10.1021/acs.jmedchem.0c02230 | Estrogen receptor | 3 |
| 33904307 | 10.1021/acs.jmedchem.0c02230 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine