Compound Detail
CHEMBL419140
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O=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCN(C4CCC4)CC3)cc2N1c1c(Cl)cccc1Cl
Basic Information
| ChEMBL ID | CHEMBL419140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQFXJXUZORXVKT-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
10
PK Parameters
7
Publications
0
Known Names
Molecular Properties
558.9
MW (Da)
8.55
ALogP
2
HBA
1
HBD
35.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 9.4 | 9.4 | 0.4 | 2 |
| THP-1 CHEMBL614245 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.91 | 7.91 | 12.2 | 1 |
| Blood CHEMBL613416 | IC50 | 7.91 | 7.91 | 12.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 78.25 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 78.25 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 53.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 53.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 11.6 | % | Rattus norvegicus |
| F | 24.7 | % | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
| Vd | 6.6 | L.kg-1 | Rattus norvegicus |
| Vd | 6.6 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 0.4 | nM | 9.4 | Inhibitory activity against mitogen-activated protein kinase p38 alpha | 12482439 |
| Mitogen-activated protein kinase 14 | IC50 | = | 0.3999 | nM | 9.4 | Inhibition of p38alpha MAPK (unknown origin) | - |
| THP-1 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of LPS-stimulated TNF-alpha production in THP-1 cells | 12482439 |
| Homo sapiens | IC50 | = | 12.2 | nM | 7.91 | Inhibition of LPS-stimulated TNF-alpha production in human whole blood | 12482439 |
| Blood | IC50 | = | 12.2 | nM | 7.91 | Suppression of TNFalpha production in LPS-stimulated whole blood | 18271520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Rattus norvegicus | 5 |
| 18271520 | 10.1021/jm070654j | Rattus norvegicus | 5 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Mitogen-activated protein kinase 14 | 1 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | THP-1 | 1 |
| 12482439 | 10.1016/s0960-894x(02)00752-7 | Homo sapiens | 1 |
| 18271520 | 10.1021/jm070654j | Blood | 1 |
| - | 10.1007/s00044-012-0179-7 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine