Compound Detail
CHEMBL5268267
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COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3NC(=O)OC(C)(C)C)c2C)c1
Basic Information
| ChEMBL ID | CHEMBL5268267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUNUZLYVMVYOSX-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
5.49
ALogP
8
HBA
2
HBD
116.6
PSA (Ų)
0.45
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.44
EC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | IC50 | 6.44 | 5.68 | 360.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 150.0 | nM | 6.82 | Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene... | 36480704 |
| Nuclear receptor subfamily 1 group I member 2 | IC50 | = | 360.0 | nM | 6.44 | Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LB... | 36480704 |
| Nuclear receptor subfamily 1 group I member 2 | IC50 | = | 12000.0 | nM | 4.92 | Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase g... | 36480704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36480704 | 10.1021/acs.jmedchem.2c01640 | Nuclear receptor subfamily 1 group I member 2 | 7 |
Data from ChEMBL 36 via Core Engine