Compound Detail
CHEMBL452471
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Basic Information
| ChEMBL ID | CHEMBL452471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLPTWLXBWHFIGE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
5.67
ALogP
5
HBA
2
HBD
53.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Blood CHEMBL613416 | IC50 | 5.31 | 5.31 | 4880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 46.0 | nM | 7.34 | Inhibition of p38alpha | 18578517 |
| Blood | IC50 | = | 4880.0 | nM | 5.31 | Inhibition of TNFalpha release in human whole blood | 18578517 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18578517 | 10.1021/jm701529q | Blood | 2 |
| 18578517 | 10.1021/jm701529q | Mitogen-activated protein kinase 14 | 1 |
| 18578517 | 10.1021/jm701529q | Cytochrome P450 1A2 | 1 |
| 18578517 | 10.1021/jm701529q | Cytochrome P450 2C9 | 1 |
| 18578517 | 10.1021/jm701529q | Cytochrome P450 2C19 | 1 |
| 18578517 | 10.1021/jm701529q | Cytochrome P450 2D6 | 1 |
| 18578517 | 10.1021/jm701529q | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine