Compound Detail
CHEMBL582959
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CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(NC(=O)Nc4c(Cl)cccc4Cl)cc3)c(C(N)=O)c1N2
Basic Information
| ChEMBL ID | CHEMBL582959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPJJXMQGPKKSPO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
594.5
MW (Da)
5.84
ALogP
7
HBA
4
HBD
126.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 9.03 | 9.03 | 0.9 | 1 |
| Lymphocyte CHEMBL612599 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 0.94 | nM | 9.03 | Inhibition of GST-tagged human LCK by scintillation counting | 19945867 |
| Lymphocyte | IC50 | = | 21.0 | nM | 7.68 | 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