Compound Detail
CHEMBL257858
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COc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)ccc1C
Basic Information
| ChEMBL ID | CHEMBL257858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUXWRZFXSWNNSA-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
637.6
MW (Da)
5.95
ALogP
8
HBA
3
HBD
111.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| T-cell CHEMBL614309 | IC50 | 6.97 | 6.97 | 107.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.59 | 6.59 | 255.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 6.48 | 6.48 | 334.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.07 | 6.07 | 856.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 5.46 | 5.46 | 3440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 0.6 | nM | 9.22 | Inhibition of Lck by HTRF assay | 18083554 |
| T-cell | IC50 | = | 107.0 | nM | 6.97 | Inhibition of T cell activation in human mixed lymphocyte reaction | 18083554 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 255.0 | nM | 6.59 | Inhibition of KDR | 18083554 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 334.0 | nM | 6.48 | Inhibition of Jak3 | 18083554 |
| Mitogen-activated protein kinase 14 | IC50 | = | 856.0 | nM | 6.07 | Inhibition of p38alpha | 18083554 |
| Angiopoietin-1 receptor | IC50 | = | 3440.0 | nM | 5.46 | Inhibition of Tie2 | 18083554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18083554 | 10.1016/j.bmcl.2007.11.123 | Tyrosine-protein kinase Lck | 1 |
| 18083554 | 10.1016/j.bmcl.2007.11.123 | Vascular endothelial growth factor receptor 2 | 1 |
| 18083554 | 10.1016/j.bmcl.2007.11.123 | Mitogen-activated protein kinase 14 | 1 |
| 18083554 | 10.1016/j.bmcl.2007.11.123 | Tyrosine-protein kinase JAK3 | 1 |
| 18083554 | 10.1016/j.bmcl.2007.11.123 | Angiopoietin-1 receptor | 1 |
| 18083554 | 10.1016/j.bmcl.2007.11.123 | T-cell | 1 |
Data from ChEMBL 36 via Core Engine