Compound Detail
CHEMBL1232887
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
Basic Information
| ChEMBL ID | CHEMBL1232887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIXHEGLMUQGJCC-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
3.09
ALogP
3
HBA
2
HBD
71.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.5
Ki 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Ki | 8.05 | 7.825 | 9.0 | 2 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.5 | 6.5 | 316.2 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.4 | 4.4 | 39810.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.5 | ml/mg/kg | Rattus norvegicus |
| F | 99.0 | % | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Ki | = | 9.0 | nM | 8.05 | Inhibition of P38alpha MAPK (unknown origin) | 31445234 |
| Mitogen-activated protein kinase 14 | Ki | = | 25.12 | nM | 7.6 | 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 |
| Mitogen-activated protein kinase 14 | IC50 | = | 316.2 | nM | 6.5 | Inhibition of P38alpha MAPK (unknown origin) | 31445234 |
| Cytochrome P450 2C9 | IC50 | = | 39810.72 | nM | 4.4 | Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay | 19772287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19772287 | 10.1021/jm9004779 | Rattus norvegicus | 3 |
| 19772287 | 10.1021/jm9004779 | Mitogen-activated protein kinase 14 | 2 |
| 31445234 | 10.1016/j.ejmech.2019.111624 | Mitogen-activated protein kinase 14 | 2 |
| 19772287 | 10.1021/jm9004779 | Cytochrome P450 2C9 | 1 |
| 19772287 | 10.1021/jm9004779 | Cytochrome P450 1A2 | 1 |
| 19772287 | 10.1021/jm9004779 | Cytochrome P450 2C19 | 1 |
| 19772287 | 10.1021/jm9004779 | Cytochrome P450 2D6 | 1 |
| 19772287 | 10.1021/jm9004779 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine