Compound Detail
CHEMBL519418
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CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL519418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEOPXFJNOXEGPU-HZPDHXFCSA-N |
3
Targets
6
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
3.54
ALogP
7
HBA
2
HBD
87.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta CHEMBL5469 | IC50 | 7.22 | 7.0867 | 60.0 | 3 |
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 5.89 | 5.89 | 1300.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Rattus norvegicus |
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | - | - | Rattus norvegicus |
| Fu | 0.3 | - | Rattus norvegicus |
| MRT | 3.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta | IC50 | = | 60.0 | nM | 7.22 | Inhibition of PYK2 by PYK2-LI-COR cellular assay | 19428251 |
| Protein-tyrosine kinase 2-beta | IC50 | = | 95.0 | nM | 7.02 | Inhibition of GST-tagged pyk2 assessed as inhibition of poly-Glu-Tyr phosphoryla... | 18951788 |
| Protein-tyrosine kinase 2-beta | IC50 | = | 95.0 | nM | 7.02 | Inhibition of PYK2 assessed as reduction in peptide substrate phosphorylation by... | 19428251 |
| Focal adhesion kinase 1 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of GST-tagged FAK assessed as inhibition of poly-Glu-Tyr phosphorylat... | 18951788 |
| Focal adhesion kinase 1 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of purified activated FAK kinase domain (410-689) using ATP and Glu a... | 19428251 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of human ERG by cell based by patch clamp assay | 19428251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19428251 | 10.1016/j.bmcl.2009.04.093 | Rattus norvegicus | 6 |
| 19428251 | 10.1016/j.bmcl.2009.04.093 | Protein-tyrosine kinase 2-beta | 2 |
| 19428251 | 10.1016/j.bmcl.2009.04.093 | Liver microsomes | 2 |
| 19428251 | 10.1016/j.bmcl.2009.04.093 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 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 |
| 19428251 | 10.1016/j.bmcl.2009.04.093 | Focal adhesion kinase 1 | 1 |
| 19428251 | 10.1016/j.bmcl.2009.04.093 | MDCK | 1 |
| 19428251 | 10.1016/j.bmcl.2009.04.093 | Plasma | 1 |
| 19428251 | 10.1016/j.bmcl.2009.04.093 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine