Compound Detail
CHEMBL2029182
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CC(C)N=[S+](C)([O-])c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL2029182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQUKJSAVPBKZLJ-QBRBIZRRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
5.00
ALogP
7
HBA
2
HBD
88.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta CHEMBL5469 | IC50 | 7.66 | 7.565 | 22.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta | IC50 | = | 22.0 | nM | 7.66 | Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by... | 19428251 |
| Protein-tyrosine kinase 2-beta | IC50 | = | 34.0 | nM | 7.47 | Inhibition of PYK2 by PYK2-LI-COR cellular assay | 19428251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19428251 | 10.1016/j.bmcl.2009.04.093 | Protein-tyrosine kinase 2-beta | 2 |
| 19428251 | 10.1016/j.bmcl.2009.04.093 | Focal adhesion kinase 1 | 1 |
| 19428251 | 10.1016/j.bmcl.2009.04.093 | Liver microsomes | 1 |
| 19428251 | 10.1016/j.bmcl.2009.04.093 | MDCK | 1 |
| 19428251 | 10.1016/j.bmcl.2009.04.093 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine