Compound Detail
CHEMBL5268870
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COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCN3CCN(C)CC3)c2C)c1
Basic Information
| ChEMBL ID | CHEMBL5268870 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIOFJKXCQWDCIX-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
3.77
ALogP
9
HBA
1
HBD
94.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | IC50 | 5.16 | 5.08 | 7000.0 | 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 | IC50 | = | 7000.0 | nM | 5.16 | Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase g... | 36480704 |
| Nuclear receptor subfamily 1 group I member 2 | IC50 | = | 10000.0 | nM | 5.0 | Inverse agonist activity at human PXR in human HepG2 cells co-expressing lucifer... | 36480704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36480704 | 10.1021/acs.jmedchem.2c01640 | Nuclear receptor subfamily 1 group I member 2 | 6 |
Data from ChEMBL 36 via Core Engine