Compound Detail
CHEMBL566507
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CCOC(=O)CN1CCN(C(=O)Nc2cccc3ccccc23)C[C@H]1[C@H](C)Nc1nccc(-n2cnc3ccccc32)n1
Basic Information
| ChEMBL ID | CHEMBL566507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRPHTKDXHQVFLJ-DWACAAAGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
578.7
MW (Da)
4.55
ALogP
9
HBA
2
HBD
117.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 9.35 | 9.35 | 0.5 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.07 | 6.07 | 847.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 0.45 | nM | 9.35 | Inhibition of Lck | 19674899 |
| Jurkat | IC50 | = | 847.0 | nM | 6.07 | Inhibition of antigen-stimulated IL-2 production in human Jurkat cells expressin... | 19674899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19674899 | 10.1016/j.bmcl.2009.07.102 | Tyrosine-protein kinase Lck | 1 |
| 19674899 | 10.1016/j.bmcl.2009.07.102 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine