Compound Detail
CHEMBL381296
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CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)[nH]4)s3)cc(C)c2C)CC1
Basic Information
| ChEMBL ID | CHEMBL381296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTCWXZNSCOYHQN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
610.9
MW (Da)
5.46
ALogP
7
HBA
3
HBD
110.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 7.46 | 6.81 | 35.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 35.0 | nM | 7.46 | Inhibition of Itk | 16481166 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 700.0 | nM | 6.16 | Inhibition of anti-CD3 antibody-induced IL2 production in human jurkat T cells | 16481166 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16481166 | 10.1016/j.bmcl.2006.01.115 | Unchecked | 6 |
| 16481166 | 10.1016/j.bmcl.2006.01.115 | Tyrosine-protein kinase ITK/TSK | 2 |
Data from ChEMBL 36 via Core Engine