Compound Detail
CHEMBL401251
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Basic Information
| ChEMBL ID | CHEMBL401251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUVCXVMEQIZCIY-FXAWDEMLSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
4.11
ALogP
6
HBA
1
HBD
76.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.22
IC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.28 | 7.28 | 52.8 | 1 |
| Epidermal growth factor receptor CHEMBL203 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Tyrosine-protein kinase SYK CHEMBL2599 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | Ki | 6.41 | 6.41 | 390.0 | 1 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 52.8 | nM | 7.28 | Inhibition of human EGFR autophosphorylation in A431 cells | 17827009 |
| Epidermal growth factor receptor | Ki | = | 60.0 | nM | 7.22 | Inhibition of human recombinant EGFR by fluorescence polarization assay | 17827009 |
| Proto-oncogene tyrosine-protein kinase Src | Ki | = | 110.0 | nM | 6.96 | Inhibition of SRC | 17827009 |
| Vascular endothelial growth factor receptor 2 | Ki | = | 140.0 | nM | 6.85 | Inhibition of KDR | 17827009 |
| Tyrosine-protein kinase SYK | Ki | = | 160.0 | nM | 6.8 | Inhibition of SYK | 17827009 |
| Tyrosine-protein kinase ABL1 | Ki | = | 390.0 | nM | 6.41 | Inhibition of ABL | 17827009 |
| Vascular endothelial growth factor receptor 1 | Ki | = | 2900.0 | nM | 5.54 | Inhibition of Flt1 | 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