Compound Detail
CHEMBL364572
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CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21
Basic Information
| ChEMBL ID | CHEMBL364572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQPPPAJKEZYMMP-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
5.21
ALogP
6
HBA
2
HBD
106.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.31 | 8.31 | 4.9 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Mus musculus CHEMBL375 | IC50 | 7.99 | 7.99 | 10.3 | 1 |
| Macrophage CHEMBL612578 | IC50 | 7.99 | 7.99 | 10.3 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL2336 | IC50 | 7.34 | 7.34 | 45.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2665.12 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2714.47 | ng.hr.mL-1 | Rattus norvegicus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 4.9 | nM | 8.31 | Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activ... | 15801819 |
| Mitogen-activated protein kinase 14 | IC50 | = | 4.9 | nM | 8.31 | Inhibition of human recombinant p38alpha | 18039577 |
| Cytochrome P450 3A4 | IC50 | = | 6.3 | nM | 8.2 | In vitro inhibitory concentration against Cytochrome P450 3A4 | 15801819 |
| Mus musculus | IC50 | = | 10.3 | nM | 7.99 | Inhibitory concentration against TNF-alpha production in mouse macrophages | 15801819 |
| Macrophage | IC50 | = | 10.3 | nM | 7.99 | Inhibition of LPS-stimulated TNFalpha production in mouse peritoneal macrophages | 18039577 |
| Mitogen-activated protein kinase 14 | IC50 | = | 45.7 | nM | 7.34 | Inhibition of mouse p38alpha in anisomycin-stimulated RAW 264.7 cells by ELISA | 18039577 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18039577 | 10.1016/j.bmcl.2007.10.106 | Rattus norvegicus | 4 |
| 15801819 | 10.1021/jm048978k | Mus musculus | 2 |
| 18039577 | 10.1016/j.bmcl.2007.10.106 | Mitogen-activated protein kinase 14 | 2 |
| 15801819 | 10.1021/jm048978k | Mitogen-activated protein kinase 14 | 1 |
| 15801819 | 10.1021/jm048978k | Cytochrome P450 3A4 | 1 |
| 15801819 | 10.1021/jm048978k | ADMET | 1 |
| 18039577 | 10.1016/j.bmcl.2007.10.106 | Macrophage | 1 |
| 18039577 | 10.1016/j.bmcl.2007.10.106 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine