Compound Detail
CHEMBL509485
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CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL509485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAUFYHKGKDJMQG-HZPDHXFCSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
3.04
ALogP
7
HBA
3
HBD
99.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta CHEMBL5469 | IC50 | 7.06 | 6.9067 | 88.0 | 3 |
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 5.42 | 5.3967 | 3800.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta | IC50 | = | 88.0 | nM | 7.06 | Inhibition of PYK2 by PYK2-LI-COR cellular assay | 19428251 |
| Protein-tyrosine kinase 2-beta | IC50 | = | 140.0 | nM | 6.85 | Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by... | 19428251 |
| Protein-tyrosine kinase 2-beta | IC50 | = | 154.0 | nM | 6.81 | Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphoryla... | 18951788 |
| Focal adhesion kinase 1 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylat... | 18951788 |
| Focal adhesion kinase 1 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of purified activated FAK kinase domain (410-689) using ATP and Glu a... | 19428251 |
| Focal adhesion kinase 1 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylat... | 18951788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18951788 | 10.1016/j.bmcl.2008.10.030 | Focal adhesion kinase 1 | 2 |
| 19428251 | 10.1016/j.bmcl.2009.04.093 | Protein-tyrosine kinase 2-beta | 2 |
| 18951788 | 10.1016/j.bmcl.2008.10.030 | Protein-tyrosine kinase 2-beta | 1 |
| 18951788 | 10.1016/j.bmcl.2008.10.030 | Liver microsomes | 1 |
| 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