Compound Detail
CHEMBL411291
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CC(C)(C)Cn1cnc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21.CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL411291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTSATQUJSSOJNR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1185394 |
| Active Moiety | CHEMBL1185394 |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
5.97
ALogP
4
HBA
1
HBD
59.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage CHEMBL612578 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL2336 | IC50 | 7.46 | 7.46 | 34.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 35483.0 | ng.hr.mL-1 | Rattus norvegicus |
| T1/2 | 10.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage | IC50 | = | 5.2 | nM | 8.28 | Inhibition of LPS-stimulated TNFalpha production in mouse peritoneal macrophages | 18039577 |
| Mitogen-activated protein kinase 14 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human recombinant p38alpha | 18039577 |
| Mitogen-activated protein kinase 14 | IC50 | = | 34.3 | nM | 7.46 | 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 |
| 18039577 | 10.1016/j.bmcl.2007.10.106 | Mitogen-activated protein kinase 14 | 2 |
| 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