Compound Detail
CHEMBL1318553
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Basic Information
| ChEMBL ID | CHEMBL1318553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYJAPUKIYAZSEM-RBUKOAKNSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
3.77
ALogP
3
HBA
0
HBD
25.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 4.9 | 4.875 | 12600.0 | 2 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL2146315 | EC50 | 4.85 | 4.85 | 14100.0 | 1 |
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 | = | 12600.0 | nM | 4.9 | Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay | 20966043 |
| 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 after 24 hrs by l... | 20966043 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 14100.0 | nM | 4.85 | Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase ... | 20966043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20966043 | 10.1124/dmd.110.035105 | Nuclear receptor subfamily 1 group I member 2 | 7 |
| 27584856 | 10.1021/acs.jnatprod.6b00011 | Pseudomonas aeruginosa | 1 |
| 27584856 | 10.1021/acs.jnatprod.6b00011 | Enterococcus faecalis | 1 |
| 27584856 | 10.1021/acs.jnatprod.6b00011 | Escherichia coli | 1 |
| 27584856 | 10.1021/acs.jnatprod.6b00011 | Staphylococcus aureus | 1 |
| 27584856 | 10.1021/acs.jnatprod.6b00011 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine