Compound Detail
CHEMBL255132
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COc1nc(NCCCCN(C)C)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2C)ccc1C
Basic Information
| ChEMBL ID | CHEMBL255132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URQPVDYOROHODX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
5.38
ALogP
7
HBA
3
HBD
108.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 45.0 | nM | 7.35 | Inhibition of Lck by HTRF assay | 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