Compound Detail
CHEMBL402399
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CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(F)cc3)cc21.CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL402399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDSMERZPTTYLFE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1185249 |
| Active Moiety | CHEMBL1185249 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
544.4
MW (Da)
6.37
ALogP
6
HBA
2
HBD
106.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
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 | 5.3 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL2336 | IC50 | 7.56 | 7.56 | 27.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage | IC50 | = | 5.3 | nM | 8.28 | Inhibition of LPS-stimulated TNFalpha production in mouse peritoneal macrophages | 18039577 |
| Mitogen-activated protein kinase 14 | IC50 | = | 6.7 | nM | 8.17 | Inhibition of human recombinant p38alpha | 18039577 |
| Mitogen-activated protein kinase 14 | IC50 | = | 27.5 | nM | 7.56 | 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 | Mitogen-activated protein kinase 14 | 2 |
| 18039577 | 10.1016/j.bmcl.2007.10.106 | Macrophage | 1 |
Data from ChEMBL 36 via Core Engine