Compound Detail
CHEMBL210046
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CC(=O)N1CCN(C(=O)c2cc(N)cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL210046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCNYWWZQBPAKSM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
524.7
MW (Da)
3.50
ALogP
8
HBA
2
HBD
111.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 1130.0 | nM | 5.95 | Inhibition of Itk | 16682193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16682193 | 10.1016/j.bmcl.2006.04.060 | Tyrosine-protein kinase ITK/TSK | 1 |
Data from ChEMBL 36 via Core Engine