Compound Detail
CHEMBL452342
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CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CS(=O)(=O)N3)ncc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL452342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJSKDTYFOQQIKZ-HZPDHXFCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
3.39
ALogP
7
HBA
3
HBD
99.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta CHEMBL5469 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta | IC50 | = | 50.0 | nM | 7.3 | Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphoryla... | 18951788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19433356 | 10.1016/j.bmcl.2009.04.118 | Cytochrome P450 3A4 | 4 |
| 19433356 | 10.1016/j.bmcl.2009.04.118 | Liver microsomes | 2 |
| 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 |
| 19433356 | 10.1016/j.bmcl.2009.04.118 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine