Compound Detail
CHEMBL379114
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COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
Basic Information
| ChEMBL ID | CHEMBL379114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWAQFAYMDQZQES-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
4.23
ALogP
8
HBA
1
HBD
95.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 18.0 | nM | 7.75 | Inhibition of Itk | 16682193 |
| Jurkat | IC50 | = | 280.0 | nM | 6.55 | Inhibition of IL2 production in Jurkat T cells | 16682193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16682193 | 10.1016/j.bmcl.2006.04.060 | Jurkat | 1 |
| 16682193 | 10.1016/j.bmcl.2006.04.060 | Tyrosine-protein kinase ITK/TSK | 1 |
Data from ChEMBL 36 via Core Engine