Compound Detail
CHEMBL1784172
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Basic Information
| ChEMBL ID | CHEMBL1784172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWQSPUPMQMBACD-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
3.23
ALogP
3
HBA
2
HBD
71.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.1
Ki 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Mitogen-activated protein kinase 11 CHEMBL3961 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.1 | 7.0 | 79.4 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.2 | 4.2 | 63095.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 810.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 95.0 | % | Rattus norvegicus |
| T1/2 | 1.9 | 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 | = | 7.943 | nM | 8.1 | Inhibition of GST-tagged p38alpha by fluorescence polarization method | 19772287 |
| Mitogen-activated protein kinase 11 | Ki | = | 25.12 | nM | 7.6 | Inhibition of GST-tagged p38beta by fluorescence polarization method | 19772287 |
| Mitogen-activated protein kinase 14 | IC50 | = | 79.43 | nM | 7.1 | Inhibition of p38alpha-dependent TNFalpha production in human whole blood preinc... | 19772287 |
| Mitogen-activated protein kinase 14 | IC50 | = | 125.89 | nM | 6.9 | Inhibition of p38alpha-dependent TNFalpha production in human PBMC preincubated ... | 19772287 |
| Cytochrome P450 2C9 | IC50 | = | 63095.73 | nM | 4.2 | Inhibition of human CYP2C9 expressed in Escherichia coli by fluorimetric assay | 19772287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19772287 | 10.1021/jm9004779 | Unchecked | 13 |
| 19772287 | 10.1021/jm9004779 | Rattus norvegicus | 5 |
| 19772287 | 10.1021/jm9004779 | Mitogen-activated protein kinase 14 | 3 |
| 19772287 | 10.1021/jm9004779 | Mitogen-activated protein kinase 11 | 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 |
| 19772287 | 10.1021/jm9004779 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine