Compound Detail
CHEMBL2029183
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CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc([S+](C)(=N)[O-])cc2)ncc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2029183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QROYPVGXNJAXLR-OKRMFNPBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
4.17
ALogP
7
HBA
3
HBD
100.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta CHEMBL5469 | IC50 | 7.19 | 6.845 | 65.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta | IC50 | = | 65.0 | nM | 7.19 | Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by... | 19428251 |
| Protein-tyrosine kinase 2-beta | IC50 | = | 320.0 | nM | 6.5 | 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