Compound Detail
CHEMBL248393
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COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL248393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSFGCARYACLFDS-WIOPSUGQSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
4.10
ALogP
7
HBA
1
HBD
73.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.52
IC50 1 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Tyrosine-protein kinase SYK CHEMBL2599 | Ki | 7.39 | 7.39 | 41.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Ki | = | 3.0 | nM | 8.52 | Inhibition of human recombinant EGFR by fluorescence polarization assay | 17827009 |
| Epidermal growth factor receptor | IC50 | = | 5.7 | nM | 8.24 | Inhibition of human EGFR autophosphorylation in A431 cells | 17827009 |
| Proto-oncogene tyrosine-protein kinase Src | Ki | = | 27.0 | nM | 7.57 | Inhibition of SRC | 17827009 |
| Tyrosine-protein kinase SYK | Ki | = | 41.0 | nM | 7.39 | Inhibition of SYK | 17827009 |
| Tyrosine-protein kinase ABL1 | Ki | = | 44.0 | nM | 7.36 | Inhibition of ABL | 17827009 |
| Vascular endothelial growth factor receptor 1 | Ki | = | 110.0 | nM | 6.96 | Inhibition of Flt1 | 17827009 |
| Vascular endothelial growth factor receptor 2 | Ki | = | 300.0 | nM | 6.52 | Inhibition of KDR | 17827009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17827009 | 10.1016/j.bmcl.2007.07.071 | Epidermal growth factor receptor | 2 |
| 17827009 | 10.1016/j.bmcl.2007.07.071 | Tyrosine-protein kinase ABL1 | 1 |
| 17827009 | 10.1016/j.bmcl.2007.07.071 | Tyrosine-protein kinase SYK | 1 |
| 17827009 | 10.1016/j.bmcl.2007.07.071 | Vascular endothelial growth factor receptor 1 | 1 |
| 17827009 | 10.1016/j.bmcl.2007.07.071 | Vascular endothelial growth factor receptor 2 | 1 |
| 17827009 | 10.1016/j.bmcl.2007.07.071 | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine