Compound Detail
CHEMBL323734
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CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C1CC(C)(C)NC(C)(C)C1
Basic Information
| ChEMBL ID | CHEMBL323734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUQWXZVFQLROAQ-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
5.91
ALogP
6
HBA
2
HBD
71.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 6.47 | 5.82 | 340.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | IC50 | = | 340.0 | nM | 6.47 | Inhibitory activity against mitogen-activated protein kinase p38 at 10 e-4 to 10... | 12852754 |
| MAP kinase p38 | IC50 | = | 460.0 | nM | 6.34 | Inhibitory activity against induction of IL-1-beta release in PBMCs | 12852754 |
| MAP kinase p38 | IC50 | = | 2150.0 | nM | 5.67 | Inhibition of p38-related IL1-beta release by whole blood cells at 10 e-4 to 10 ... | 12852754 |
| MAP kinase p38 | IC50 | = | 4500.0 | nM | 5.35 | Inhibitory activity against TNF-alpha release in PBM cells | 12852754 |
| MAP kinase p38 | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of p38-related TNF-alpha release by whole blood cells at 10 e-4 to 10... | 12852754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12852754 | 10.1021/jm030766k | MAP kinase p38 | 5 |
| 12852754 | 10.1021/jm030766k | Cytochrome P450 1A2 | 1 |
| 12852754 | 10.1021/jm030766k | Cytochrome P450 2C9 | 1 |
| 12852754 | 10.1021/jm030766k | Cytochrome P450 2C19 | 1 |
| 12852754 | 10.1021/jm030766k | Cytochrome P450 2D6 | 1 |
| 12852754 | 10.1021/jm030766k | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine