Compound Detail
CHEMBL111565
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C[S+]([O-])c1ccc(CSc2nc(-c3ccc(F)cc3)c(-c3ccnc(Cl)c3)[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL111565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URGZCSJVIFWDNW-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
458.0
MW (Da)
5.96
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 5.68 | 5.3 | 2100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | IC50 | = | 2100.0 | nM | 5.68 | Inhibitory activity against induction of IL-1-beta release in PBMCs | 12852754 |
| MAP kinase p38 | IC50 | = | 12000.0 | nM | 4.92 | Inhibitory activity against TNF-alpha release in PBM cells | 12852754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12852754 | 10.1021/jm030766k | MAP kinase p38 | 3 |
Data from ChEMBL 36 via Core Engine