Compound Detail
CHEMBL452341
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CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CS(=O)(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL452341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKXHCHABOHZRIC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
3.50
ALogP
8
HBA
3
HBD
133.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Protein-tyrosine kinase 2-beta CHEMBL5469 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Focal adhesion kinase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylat... | 18951788 |
| Protein-tyrosine kinase 2-beta | IC50 | = | 2.0 | nM | 8.7 | Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphoryla... | 18951788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18951788 | 10.1016/j.bmcl.2008.10.030 | Focal adhesion kinase 1 | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine