Compound Detail
CHEMBL2088583
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Basic Information
| ChEMBL ID | CHEMBL2088583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DETXIBPEKYETMZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
12
PK Parameters
8
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
4.93
ALogP
7
HBA
0
HBD
82.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL2336 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| THP-1 CHEMBL614245 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Blood CHEMBL613416 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Mitogen-activated protein kinase 11 CHEMBL4335 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9007.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 945.8 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2522.13 | ng.hr.mL-1 | Macaca mulatta |
| CL | 2.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2.0 | mL.min-1.kg-1 | Macaca mulatta |
| F | 93.0 | % | Rattus norvegicus |
| F | 15.0 | % | Canis lupus familiaris |
| F | 31.0 | % | Macaca mulatta |
| T1/2 | 4.4 | hr | Rattus norvegicus |
| T1/2 | 4.5 | hr | Canis lupus familiaris |
| T1/2 | 6.9 | 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 | = | 2.3 | nM | 8.64 | Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphor... | 22901390 |
| THP-1 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated ... | 22901390 |
| Blood | IC50 | = | 45.0 | nM | 7.35 | Inhibition of LPS-induced TNFalpha production in human whole blood pre-incubated... | 22901390 |
| Mitogen-activated protein kinase 11 | IC50 | = | 66.0 | nM | 7.18 | Inhibition of mouse p38beta assessed as reduction in GST-ATF2 substrate phosphor... | 22901390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22901390 | 10.1016/j.bmcl.2012.07.035 | Rattus norvegicus | 5 |
| 22901390 | 10.1016/j.bmcl.2012.07.035 | Canis familiaris | 4 |
| 22901390 | 10.1016/j.bmcl.2012.07.035 | Rhesus monkey | 4 |
| 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 |
Data from ChEMBL 36 via Core Engine