Compound Detail
CHEMBL371716
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Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NC(=O)c3ccccc3)c2)c1
Basic Information
| ChEMBL ID | CHEMBL371716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCIGNWNFAKREND-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
6.50
ALogP
6
HBA
1
HBD
89.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 100.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 95.12 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 37.0 | nM | 7.43 | In vitro inhibitory activity against mitogen-activated protein kinase p38 alpha | 16162000 |
| THP-1 | IC50 | = | 70.0 | nM | 7.16 | In vitro inhibitory activity against lipopolysaccharide-stimulated release of tu... | 16162000 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16162000 | 10.1021/jm050165o | ADMET | 2 |
| 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 |
| 16162000 | 10.1021/jm050165o | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine