Compound Detail
CHEMBL560390
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Basic Information
| ChEMBL ID | CHEMBL560390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBXUWDQYQXOMGX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
469.9
MW (Da)
4.29
ALogP
6
HBA
2
HBD
81.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| THP-1 CHEMBL614245 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Blood CHEMBL613416 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2163.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.667 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 56.0 | % | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by ... | 19574047 |
| THP-1 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of LPS-induced TNFalpha release in human THP1 cells after 3 hrs | 19574047 |
| Blood | IC50 | = | 1.9 | nM | 8.72 | Inhibition of TNF-alpha-stimulated IL8 production in human whole blood incubated... | 19574047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19574047 | 10.1016/j.bmcl.2009.06.058 | Rattus norvegicus | 5 |
| 19574047 | 10.1016/j.bmcl.2009.06.058 | No relevant target | 3 |
| 19574047 | 10.1016/j.bmcl.2009.06.058 | Mitogen-activated protein kinase 14 | 1 |
| 19574047 | 10.1016/j.bmcl.2009.06.058 | THP-1 | 1 |
| 19574047 | 10.1016/j.bmcl.2009.06.058 | Blood | 1 |
Data from ChEMBL 36 via Core Engine