Compound Detail
CHEMBL207329
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CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(N5CCNCC5)cc4)s3)cc(C)c2C)CC1
Basic Information
| ChEMBL ID | CHEMBL207329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFFUHUKZADCSFP-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
592.8
MW (Da)
4.02
ALogP
8
HBA
2
HBD
97.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 7.4 | 6.135 | 40.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 40.0 | nM | 7.4 | Inhibition of Itk | 16481166 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 13500.0 | nM | 4.87 | 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 | Tyrosine-protein kinase ITK/TSK | 2 |
Data from ChEMBL 36 via Core Engine