Compound Detail
CHEMBL5641916
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CC(C)(C)n1cc(-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)c2)c(-c2cccc(O)c2)n1
Basic Information
| ChEMBL ID | CHEMBL5641916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJHPVJKKJYUQGH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
4.99
ALogP
7
HBA
3
HBD
109.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 8.0 | 8.0 | 10.1 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.7 | 7.7 | 19.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | IC50 | = | 3.5 | nM | 8.46 | Inhibition of human JNK1 in presence of ATP | 37776574 |
| Mitogen-activated protein kinase 10 | IC50 | = | 10.1 | nM | 8.0 | Inhibition of human JNK3 in presence of ATP | 37776574 |
| Mitogen-activated protein kinase 9 | IC50 | = | 19.8 | nM | 7.7 | Inhibition of human JNK2 in presence of ATP | 37776574 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37776574 | 10.1016/j.ejmech.2023.115779 | Mitogen-activated protein kinase 8 | 2 |
| 37776574 | 10.1016/j.ejmech.2023.115779 | Mitogen-activated protein kinase 9 | 2 |
| 37776574 | 10.1016/j.ejmech.2023.115779 | Mitogen-activated protein kinase 10 | 2 |
Data from ChEMBL 36 via Core Engine