Compound Detail
CHEMBL1671959
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COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL1671959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRKIDFSLYHMIMN-CHHVJCJISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
440.4
MW (Da)
4.74
ALogP
7
HBA
1
HBD
107.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 CHEMBL3429 | IC50 | 6.55 | 5.925 | 280.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid hormone receptor ERR1 | IC50 | = | 280.0 | nM | 6.55 | Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recrui... | 21218783 |
| Steroid hormone receptor ERR1 | IC50 | = | 5000.0 | nM | 5.3 | Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-S... | 21218783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21218783 | 10.1021/jm101063h | Steroid hormone receptor ERR1 | 2 |
Data from ChEMBL 36 via Core Engine