Compound Detail
CHEMBL522579
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Basic Information
| ChEMBL ID | CHEMBL522579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBVTVSINEVHYSY-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
4
PK Parameters
15
Publications
0
Known Names
Molecular Properties
347.4
MW (Da)
4.22
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Ki 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Ki | 8.0 | 8.0 | 10.0 | 2 |
| PBMC CHEMBL613107 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Blood CHEMBL613416 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4180.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 91.0 | % | Rattus norvegicus |
| T1/2 | 4.6 | 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 | = | 10.0 | nM | 8.0 | Displacement of fluorescent ATP competitive ligand from p38alpha | 18789685 |
| Mitogen-activated protein kinase 14 | Ki | = | 10.0 | nM | 8.0 | Inhibition of P38alpha MAPK (unknown origin) | 31445234 |
| PBMC | IC50 | = | 100.0 | nM | 7.0 | Inhibition of LPS-stimulated TNFalpha release in human PBMCs | 18789685 |
| Blood | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of LPS-stimulated TNFalpha release in human whole blood | 18789685 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of MEK1 by cRaf/mek/Erk cascade assay | 18789685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18789685 | 10.1016/j.bmcl.2008.08.051 | Rattus norvegicus | 5 |
| 18789685 | 10.1016/j.bmcl.2008.08.051 | Mitogen-activated protein kinase 14 | 1 |
| 18789685 | 10.1016/j.bmcl.2008.08.051 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 18789685 | 10.1016/j.bmcl.2008.08.051 | Cyclin-dependent kinase 2 | 1 |
| 18789685 | 10.1016/j.bmcl.2008.08.051 | Macrophage colony-stimulating factor 1 receptor | 1 |
| 18789685 | 10.1016/j.bmcl.2008.08.051 | Epidermal growth factor receptor | 1 |
| 18789685 | 10.1016/j.bmcl.2008.08.051 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 18789685 | 10.1016/j.bmcl.2008.08.051 | Mitogen-activated protein kinase 10 | 1 |
| 18789685 | 10.1016/j.bmcl.2008.08.051 | Tyrosine-protein kinase Lck | 1 |
| 18789685 | 10.1016/j.bmcl.2008.08.051 | Serine/threonine-protein kinase PLK1 | 1 |
| 18789685 | 10.1016/j.bmcl.2008.08.051 | Serine/threonine-protein kinase Sgk1 | 1 |
| 18789685 | 10.1016/j.bmcl.2008.08.051 | Vascular endothelial growth factor receptor 2 | 1 |
| 18789685 | 10.1016/j.bmcl.2008.08.051 | PBMC | 1 |
| 18789685 | 10.1016/j.bmcl.2008.08.051 | Blood | 1 |
| 31445234 | 10.1016/j.ejmech.2019.111624 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine