Compound Detail
CHEMBL382103
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Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NCCc3ccccc3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL382103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTRYLKVJZPTTIX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
6.91
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
| THP-1 CHEMBL614245 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 9.1 | nM | 8.04 | In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha | 16162000 |
| THP-1 | IC50 | = | 43.0 | nM | 7.37 | In vitro inhibitory activity against lipopolysaccharide-stimulated release of tu... | 16162000 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16162000 | 10.1021/jm050165o | Mitogen-activated protein kinase 14 | 1 |
| 16162000 | 10.1021/jm050165o | THP-1 | 1 |
| 16162000 | 10.1021/jm050165o | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine