Compound Detail
CHEMBL1783837
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CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(=O)(=O)NC3CC3)cc2)ncc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1783837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSRFESCGWSJMOZ-QZTJIDSGSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
3.57
ALogP
7
HBA
3
HBD
99.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta CHEMBL5469 | IC50 | 7.02 | 6.935 | 95.0 | 2 |
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-tyrosine kinase 2-beta | IC50 | = | 95.0 | nM | 7.02 | 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 |
| Focal adhesion kinase 1 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of purified activated FAK kinase domain (410-689) using ATP and Glu a... | 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