Compound Detail
CHEMBL1784168
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Basic Information
| ChEMBL ID | CHEMBL1784168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSJJSPRQIAELIK-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
3.60
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.5
Ki 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.5 | 6.5 | 316.2 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.9 | 4.9 | 12589.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Ki | = | 15.85 | nM | 7.8 | Inhibition of GST-tagged p38alpha by fluorescence polarization method | 19772287 |
| Mitogen-activated protein kinase 14 | IC50 | = | 316.23 | nM | 6.5 | Inhibition of p38alpha-dependent TNFalpha production in human whole blood preinc... | 19772287 |
| Cytochrome P450 2C9 | IC50 | = | 12589.25 | nM | 4.9 | Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay | 19772287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19772287 | 10.1021/jm9004779 | Mitogen-activated protein kinase 14 | 2 |
| 19772287 | 10.1021/jm9004779 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine