Compound Detail
CHEMBL385598
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CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N4CCN(C)C4=O)ccc3C)ccc2n1
Basic Information
| ChEMBL ID | CHEMBL385598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQWCGDXCRBTZJV-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
5.79
ALogP
5
HBA
2
HBD
90.5
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.34 | 6.34 | 461.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 6.3 | 6.3 | 499.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 6.01 | 6.01 | 987.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Lck by HTRF kinase assay | 16970394 |
| Mitogen-activated protein kinase 14 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of p38-alpha by HTRF kinase assay | 16970394 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 461.0 | nM | 6.34 | Inhibition of KDR by HTRF kinase assay | 16970394 |
| T-cell | IC50 | = | 499.0 | nM | 6.3 | Inhibition of human T cell proliferation by mixed lymphocyte reaction | 16970394 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 987.0 | nM | 6.01 | Inhibition of Jak3 by HTRF kinase assay | 16970394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16970394 | 10.1021/jm0605482 | Tyrosine-protein kinase Lck | 1 |
| 16970394 | 10.1021/jm0605482 | T-cell | 1 |
| 16970394 | 10.1021/jm0605482 | Vascular endothelial growth factor receptor 2 | 1 |
| 16970394 | 10.1021/jm0605482 | Mitogen-activated protein kinase 14 | 1 |
| 16970394 | 10.1021/jm0605482 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine