Compound Detail
CHEMBL603859
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CN1CCN(CCOc2ccc3c(c2)CCn2nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c2N3)CC1
Basic Information
| ChEMBL ID | CHEMBL603859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNWLBELCPUAJCK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
4.37
ALogP
8
HBA
2
HBD
97.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Lymphocyte CHEMBL612599 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 1.1 | nM | 8.96 | Inhibition of GST-tagged human LCK by scintillation counting | 19945867 |
| Lymphocyte | IC50 | = | 6.7 | nM | 8.17 | Immunosuppressive activity in C57BL/6 mouse lymphocytes cocultured with mitomyci... | 19945867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19945867 | 10.1016/j.bmcl.2009.11.013 | Tyrosine-protein kinase Lck | 1 |
| 19945867 | 10.1016/j.bmcl.2009.11.013 | Lymphocyte | 1 |
Data from ChEMBL 36 via Core Engine