Compound Detail
CHEMBL2361572
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Basic Information
| ChEMBL ID | CHEMBL2361572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLBSUOGMZDXYKE-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1289110 |
| Active Moiety | CHEMBL1289110 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
437.0
MW (Da)
4.19
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 4.85 | 4.6333 | 14100.0 | 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 | EC50 | = | 14100.0 | nM | 4.85 | Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induc... | 20966043 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 22400.0 | nM | 4.65 | Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by l... | 20966043 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 39800.0 | nM | 4.4 | Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay | 20966043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20966043 | 10.1124/dmd.110.035105 | Nuclear receptor subfamily 1 group I member 2 | 7 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine