Compound Detail
CHEMBL379866
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Basic Information
| ChEMBL ID | CHEMBL379866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UACOXBQBNWQWOK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
8
PK Parameters
11
Publications
0
Known Names
Molecular Properties
340.3
MW (Da)
4.45
ALogP
5
HBA
0
HBD
56.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| Monocyte CHEMBL614076 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.59 | 6.59 | 259.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| F | 40.0 | % | Macaca mulatta |
| F | 58.0 | % | Rattus norvegicus |
| T1/2 | 5.4 | hr | Macaca mulatta |
| T1/2 | 1.3 | 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 | = | 5.8 | nM | 8.24 | Inhibition of p38alpha | 16759861 |
| Monocyte | IC50 | = | 25.0 | nM | 7.6 | Inhibition of LPS-induced TNFalpha production in human monocytes | 16759861 |
| Homo sapiens | IC50 | = | 259.0 | nM | 6.59 | Inhibition of LPS-induced TNFalpha production in human whole blood | 16759861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Rattus norvegicus | 5 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Rhesus monkey | 4 |
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Caco-2 | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | No relevant target | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Hepatocyte | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Homo sapiens | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Monocyte | 1 |
| 16759861 | 10.1016/j.bmcl.2006.05.056 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine