Compound Detail
CHEMBL5284539
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCC[C@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
Basic Information
| ChEMBL ID | CHEMBL5284539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCZDEXFSZLWZDC-KRWDZBQOSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
5.71
ALogP
7
HBA
1
HBD
87.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | IC50 | 9.0 | 8.3567 | 1.0 | 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 | = | 1.0 | nM | 9.0 | Inverse agonist activity at human PXR in human HepG2 cells co-expressing lucifer... | 36480704 |
| Nuclear receptor subfamily 1 group I member 2 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LB... | 36480704 |
| Nuclear receptor subfamily 1 group I member 2 | IC50 | = | 14.0 | nM | 7.85 | 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 | 8 |
| 36480704 | 10.1021/acs.jmedchem.2c01640 | Unchecked | 2 |
| 36480704 | 10.1021/acs.jmedchem.2c01640 | Bile acid receptor | 1 |
| 36480704 | 10.1021/acs.jmedchem.2c01640 | Oxysterols receptor LXR-alpha | 1 |
| 36480704 | 10.1021/acs.jmedchem.2c01640 | Vitamin D3 receptor | 1 |
| 36480704 | 10.1021/acs.jmedchem.2c01640 | HEK-293T | 1 |
| 36480704 | 10.1021/acs.jmedchem.2c01640 | HepG2 | 1 |
| 36480704 | 10.1021/acs.jmedchem.2c01640 | HepaRG | 1 |
Data from ChEMBL 36 via Core Engine