Compound Detail
CHEMBL5289489
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CCCCN(CCCC)c1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL5289489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWUAIBBERCZABS-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
521.7
MW (Da)
6.55
ALogP
7
HBA
1
HBD
81.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 | IC50 | 6.82 | 6.4433 | 150.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 | IC50 | = | 150.0 | nM | 6.82 | Inverse agonist activity at human PXR in human HepG2 cells co-expressing lucifer... | 36480704 |
| Nuclear receptor subfamily 1 group I member 2 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LB... | 36480704 |
| Nuclear receptor subfamily 1 group I member 2 | IC50 | = | 620.0 | nM | 6.21 | 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