Compound Detail
CHEMBL4862042
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CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4862042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKCIIMYQSRTZNM-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
509.5
MW (Da)
3.00
ALogP
8
HBA
3
HBD
129.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 9.23 | 9.225 | 0.6 | 2 |
| Protein-tyrosine kinase 2-beta CHEMBL5469 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Focal adhesion kinase 1 | IC50 | = | 0.59 | nM | 9.23 | In Vitro Activity Assay: The in vitro activity of the compounds of the compounds... | - |
| Focal adhesion kinase 1 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of human FAK | 33058670 |
| Protein-tyrosine kinase 2-beta | IC50 | = | 0.6 | nM | 9.22 | Inhibition of human pyk2 | 33058670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33058670 | 10.1021/acs.jmedchem.0c01248 | Focal adhesion kinase 1 | 1 |
| 33058670 | 10.1021/acs.jmedchem.0c01248 | Protein-tyrosine kinase 2-beta | 1 |
Data from ChEMBL 36 via Core Engine