Compound Detail
CHEMBL522085
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COc1ccc(CCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL522085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFRHZESHLOCDBV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
5.95
ALogP
6
HBA
1
HBD
100.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 89.0 | nM | 7.05 | 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