Compound Detail
CHEMBL489266
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COc1ccccc1CCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
Basic Information
| ChEMBL ID | CHEMBL489266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEUCLPCKIJNJKN-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 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 690.0 | nM | 6.16 | 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