Compound Detail
CHEMBL1096192
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Basic Information
| ChEMBL ID | CHEMBL1096192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYKJSUCBSIXJDQ-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
12
PK Parameters
14
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
5.41
ALogP
5
HBA
0
HBD
60.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL2336 | IC50 | 7.89 | 7.89 | 13.0 | 2 |
| Mitogen-activated protein kinase 11 CHEMBL4335 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
| THP-1 CHEMBL614245 | IC50 | 7.6 | 7.595 | 25.0 | 2 |
| Blood CHEMBL613416 | IC50 | 7.35 | 7.345 | 45.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9404.56 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 25396.65 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 10358.02 | ng.hr.mL-1 | Macaca mulatta |
| CL | 2.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.88 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.9 | mL.min-1.kg-1 | Macaca mulatta |
| F | 68.0 | % | Rattus norvegicus |
| F | 66.0 | % | Canis lupus familiaris |
| F | 55.0 | % | Macaca mulatta |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 12.0 | hr | Canis lupus familiaris |
| T1/2 | 9.5 | 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 | = | 13.0 | nM | 7.89 | Inhibition of mouse p38alpha after 3 hrs by SPA method | 20378346 |
| Mitogen-activated protein kinase 14 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphor... | 22901390 |
| Mitogen-activated protein kinase 11 | IC50 | = | 15.8 | nM | 7.8 | Inhibition of mouse p38beta assessed as reduction in GST-ATF2 substrate phosphor... | 22901390 |
| THP-1 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated ... | 22901390 |
| THP-1 | IC50 | = | 25.4 | nM | 7.59 | Inhibition of LPS-induced TNFalpha production in human THP1 cells after 4 hrs by... | 20378346 |
| Blood | IC50 | = | 45.0 | nM | 7.35 | Inhibition of LPS-induced TNFalpha production in human whole blood pre-incubated... | 22901390 |
| Blood | IC50 | = | 45.4 | nM | 7.34 | 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 | 11 |
| 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 |
| 22901390 | 10.1016/j.bmcl.2012.07.035 | Mitogen-activated protein kinase 14 | 1 |
| 22901390 | 10.1016/j.bmcl.2012.07.035 | Mitogen-activated protein kinase 11 | 1 |
| 22901390 | 10.1016/j.bmcl.2012.07.035 | Unchecked | 1 |
| 22901390 | 10.1016/j.bmcl.2012.07.035 | THP-1 | 1 |
| 22901390 | 10.1016/j.bmcl.2012.07.035 | Blood | 1 |
| 22901390 | 10.1016/j.bmcl.2012.07.035 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine