Compound Detail
CHEMBL211601
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CS(=O)(=O)NC(=O)C1CCCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2O)C1
Basic Information
| ChEMBL ID | CHEMBL211601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITIXOXNOKVMBTE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
612.5
MW (Da)
3.83
ALogP
10
HBA
3
HBD
141.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 83.0 | nM | 7.08 | Inhibition of Itk | 16682193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16682193 | 10.1016/j.bmcl.2006.04.060 | Mus musculus | 1 |
| 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