Compound Detail
CHEMBL271154
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CN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5ccc6c(c5)OC(F)(F)O6)ccc4Cl)cn3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL271154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNUWKJKIAMXFRA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
622.0
MW (Da)
5.45
ALogP
9
HBA
3
HBD
121.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Lymphocyte CHEMBL612599 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 1.8 | nM | 8.74 | Inhibition of Lck by HTRF assay | 18321037 |
| Mitogen-activated protein kinase 14 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of p38alpha by HTRF assay | 18321037 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of KDR by HTRF assay | 18321037 |
| Lymphocyte | IC50 | = | 29.0 | nM | 7.54 | Inhibition of T cell activation in human peripheral blood lymphocytes by mixed l... | 18321037 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18321037 | 10.1021/jm7010996 | Tyrosine-protein kinase Lck | 1 |
| 18321037 | 10.1021/jm7010996 | Angiopoietin-1 receptor | 1 |
| 18321037 | 10.1021/jm7010996 | Mitogen-activated protein kinase 14 | 1 |
| 18321037 | 10.1021/jm7010996 | Tyrosine-protein kinase JAK3 | 1 |
| 18321037 | 10.1021/jm7010996 | Lymphocyte | 1 |
| 18321037 | 10.1021/jm7010996 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine