Compound Detail
CHEMBL1098554
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1098554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUNLMMZYXXUJGF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
12
PK Parameters
8
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
5.10
ALogP
5
HBA
0
HBD
60.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL2336 | IC50 | 7.83 | 7.83 | 14.7 | 1 |
| THP-1 CHEMBL614245 | IC50 | 7.62 | 7.62 | 23.8 | 1 |
| Blood CHEMBL613416 | IC50 | 7.21 | 7.21 | 62.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10735.62 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 20674.45 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2138.74 | ng.hr.mL-1 | Macaca mulatta |
| CL | 3.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.49 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 3.6 | mL.min-1.kg-1 | Macaca mulatta |
| F | 100.0 | % | Rattus norvegicus |
| F | 45.0 | % | Canis lupus familiaris |
| F | 47.0 | % | Macaca mulatta |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| T1/2 | 30.4 | hr | Canis lupus familiaris |
| T1/2 | 5.9 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 14.7 | nM | 7.83 | Inhibition of mouse p38alpha after 3 hrs by SPA method | 20378346 |
| THP-1 | IC50 | = | 23.8 | nM | 7.62 | Inhibition of LPS-induced TNFalpha production in human THP1 cells after 4 hrs by... | 20378346 |
| Blood | IC50 | = | 62.2 | nM | 7.21 | Inhibition of LPS-induced TNFalpha production in human whole blood | 20378346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20378346 | 10.1016/j.bmcl.2010.03.069 | Rattus norvegicus | 4 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | Canis familiaris | 4 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | Rhesus monkey | 4 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | Mitogen-activated protein kinase 14 | 1 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | THP-1 | 1 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | Blood | 1 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | Unchecked | 1 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine