Compound Detail
CHEMBL319556
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Basic Information
| ChEMBL ID | CHEMBL319556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEQVXWUMTYNMHH-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
5
PK Parameters
18
Publications
0
Known Names
Molecular Properties
488.4
MW (Da)
6.77
ALogP
2
HBA
2
HBD
44.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 9.7 | 9.7 | 0.2 | 4 |
| Homo sapiens CHEMBL372 | IC50 | 8.89 | 8.445 | 1.3 | 2 |
| Blood CHEMBL613416 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9.767 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 58.6 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 4.3 | % | Rattus norvegicus |
| T1/2 | 3.3 | hr | Rattus norvegicus |
| Vd | 13.6 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 0.2 | nM | 9.7 | Inhibitory activity against mitogen-activated protein kinase p38 alpha | 12482439 |
| Mitogen-activated protein kinase 14 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of p38alpha | 16750629 |
| Mitogen-activated protein kinase 14 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of p38alpha | 18271520 |
| Mitogen-activated protein kinase 14 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of p38alpha MAPK (unknown origin) | - |
| Homo sapiens | IC50 | = | 1.3 | nM | 8.89 | Inhibition of LPS-stimulated TNF-alpha production in monocyte cells | 12482439 |
| Blood | IC50 | = | 1.3 | nM | 8.89 | Suppression of TNFalpha production in LPS-stimulated whole blood | 18271520 |
| Homo sapiens | IC50 | = | 10.0 | nM | 8.0 | Inhibition of LPS-stimulated TNFalpha release in human whole blood | 16750629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Rattus norvegicus | 5 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| - | 10.1007/s00044-012-0179-7 | Mitogen-activated protein kinase 14 | 1 |
| 18271520 | 10.1021/jm070654j | Blood | 1 |
| 18271520 | 10.1021/jm070654j | Mitogen-activated protein kinase 14 | 1 |
| 16750629 | 10.1016/j.bmcl.2006.05.045 | Mitogen-activated protein kinase 14 | 1 |
| 16750629 | 10.1016/j.bmcl.2006.05.045 | Homo sapiens | 1 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Homo sapiens | 1 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Mitogen-activated protein kinase 14 | 1 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Tyrosine-protein kinase Lyn | 1 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Tyrosine-protein kinase Lck | 1 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Tyrosine-protein kinase JAK3 | 1 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Tyrosine-protein kinase JAK2 | 1 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Tyrosine-protein kinase JAK1 | 1 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Tyrosine-protein kinase Fyn | 1 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Mitogen-activated protein kinase 10 | 1 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Mitogen-activated protein kinase 3 | 1 |
Data from ChEMBL 36 via Core Engine