Compound Detail
CHEMBL243839
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CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccs4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
Basic Information
| ChEMBL ID | CHEMBL243839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZFPJFMKRLAGLA-VMPITWQZSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
3.69
ALogP
10
HBA
2
HBD
122.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.32 | 6.925 | 47.5 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.12 | 6.825 | 76.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 47.5 | nM | 7.32 | Inhibition of human EGFR in presence of 1 uM ATP | 17416531 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 76.2 | nM | 7.12 | Inhibition of human VEGFR2 in presence of 1 uM ATP | 17416531 |
| Epidermal growth factor receptor | IC50 | = | 295.2 | nM | 6.53 | Inhibition of human EGFR in presence of 1 mM ATP | 17416531 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 298.0 | nM | 6.53 | Inhibition of human VEGFR2 in presence of 1 mM ATP | 17416531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17416531 | 10.1016/j.bmc.2007.03.055 | Epidermal growth factor receptor | 3 |
| 17416531 | 10.1016/j.bmc.2007.03.055 | Vascular endothelial growth factor receptor 2 | 3 |
Data from ChEMBL 36 via Core Engine