Compound Detail
CHEMBL444151
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CN1CCN(C(=O)CCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL444151 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQSWRIATHMQJMW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
3.87
ALogP
7
HBA
1
HBD
114.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 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 |
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 by DELFIA assay | 18819799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18819799 | 10.1016/j.bmcl.2008.09.015 | Tyrosine-protein kinase ITK/TSK | 1 |
Data from ChEMBL 36 via Core Engine