Compound Detail
CHEMBL490269
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CN(C(=O)c1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL490269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMGKVLRBHUHFFV-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
4.21
ALogP
7
HBA
2
HBD
143.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
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 | 6.88 | 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 recombinant ITK by DELFIA assay | 18819794 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell recep... | 18819794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18819794 | 10.1016/j.bmcl.2008.09.017 | Tyrosine-protein kinase ITK/TSK | 2 |
Data from ChEMBL 36 via Core Engine