Compound Detail
CHEMBL270793
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COc1nc(NCCN2CCOCC2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C
Basic Information
| ChEMBL ID | CHEMBL270793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUMDGSDOEVTXMW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
4.06
ALogP
8
HBA
3
HBD
117.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.69 | 5.69 | 2030.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 5.31 | 5.31 | 4920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 22.0 | nM | 7.66 | Inhibition of Lck by HTRF assay | 18083554 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 2030.0 | nM | 5.69 | Inhibition of KDR | 18083554 |
| T-cell | IC50 | = | 4920.0 | nM | 5.31 | Inhibition of T cell activation in human mixed lymphocyte reaction | 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 | 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 | Mitogen-activated protein kinase 14 | 1 |
| 18083554 | 10.1016/j.bmcl.2007.11.123 | T-cell | 1 |
Data from ChEMBL 36 via Core Engine