Compound Detail
CHEMBL4578651
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COCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL4578651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTLCJIYXXVIWFF-CXUHLZMHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
502.4
MW (Da)
4.98
ALogP
5
HBA
1
HBD
80.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 CHEMBL3429 | IC50 | 8.36 | 8.36 | 4.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 | IC50 | = | 4.33 | nM | 8.36 | Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-c... | 31097997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31097997 | 10.1021/acsmedchemlett.9b00025 | Steroid hormone receptor ERR1 | 1 |
Data from ChEMBL 36 via Core Engine