Compound Detail
CHEMBL1082158
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Basic Information
| ChEMBL ID | CHEMBL1082158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWVCUFJZBBAOFI-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
440.8
MW (Da)
4.38
ALogP
6
HBA
2
HBD
84.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.85
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.85 | 8.7 | 1.4 | 3 |
| THP-1 CHEMBL614245 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Mitogen-activated protein kinase 11 CHEMBL3961 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6827.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.667 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 75.0 | % | Rattus norvegicus |
| T1/2 | 3.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Ki | = | 1.0 | nM | 9.0 | Inhibition of P38alpha MAPK (unknown origin) | 31445234 |
| Mitogen-activated protein kinase 14 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1... | 20138761 |
| Mitogen-activated protein kinase 14 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of P38alpha MAPK (unknown origin) | 31445234 |
| THP-1 | IC50 | = | 1.7 | nM | 8.77 | Antiinflammatory activity against LPS-induced TNFalpha production in human THP1 ... | 20138761 |
| Mitogen-activated protein kinase 14 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of p38alpha | 20138761 |
| Mitogen-activated protein kinase 11 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of p38beta | 20138761 |
| NON-PROTEIN TARGET | IC50 | = | 6.8 | nM | 8.17 | Antiinflammatory activity against TNF-alpha-induced IL8 production in human whol... | 20138761 |
| Cytochrome P450 1A2 | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of CYP1A2 | 20138761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20138761 | 10.1016/j.bmcl.2010.01.059 | Rattus norvegicus | 12 |
| 20138761 | 10.1016/j.bmcl.2010.01.059 | Plasma | 4 |
| 20138761 | 10.1016/j.bmcl.2010.01.059 | Mitogen-activated protein kinase 14 | 2 |
| 31445234 | 10.1016/j.ejmech.2019.111624 | Mitogen-activated protein kinase 14 | 2 |
| 20138761 | 10.1016/j.bmcl.2010.01.059 | THP-1 | 1 |
| 20138761 | 10.1016/j.bmcl.2010.01.059 | NON-PROTEIN TARGET | 1 |
| 20138761 | 10.1016/j.bmcl.2010.01.059 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 20138761 | 10.1016/j.bmcl.2010.01.059 | Mitogen-activated protein kinase 11 | 1 |
| 20138761 | 10.1016/j.bmcl.2010.01.059 | Cytochrome P450 3A4 | 1 |
| 20138761 | 10.1016/j.bmcl.2010.01.059 | Cytochrome P450 2D6 | 1 |
| 20138761 | 10.1016/j.bmcl.2010.01.059 | Cytochrome P450 2C9 | 1 |
| 20138761 | 10.1016/j.bmcl.2010.01.059 | Cytochrome P450 2C19 | 1 |
| 20138761 | 10.1016/j.bmcl.2010.01.059 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine