Compound Detail
CHEMBL485626
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COc1ccc(C(=O)N(C)c2ccc3c(c2)nc(NC(=O)c2ccc(C#N)cc2)n3CCC(N)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL485626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVNRUMIEALUOHI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
3.32
ALogP
7
HBA
2
HBD
143.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 8.15 | 7.055 | 7.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 7.0 | nM | 8.15 | Inhibition of recombinant ITK by DELFIA assay | 18819794 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 1100.0 | nM | 5.96 | 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