Compound Detail
CHEMBL2063326
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O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2063326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHEAOACIBKNBHF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
4.47
ALogP
7
HBA
3
HBD
117.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of wild type FLT3 | 22726931 |
| Vascular endothelial growth factor receptor 1 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of VEGFR1 | 22726931 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of VEGFR2 | 22726931 |
| Aurora kinase A | IC50 | = | 590.0 | nM | 6.23 | Inhibition of Aurora A | 22726931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22726931 | 10.1016/j.bmcl.2012.05.116 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 22726931 | 10.1016/j.bmcl.2012.05.116 | Vascular endothelial growth factor receptor 1 | 1 |
| 22726931 | 10.1016/j.bmcl.2012.05.116 | Vascular endothelial growth factor receptor 2 | 1 |
| 22726931 | 10.1016/j.bmcl.2012.05.116 | Aurora kinase A | 1 |
| 22726931 | 10.1016/j.bmcl.2012.05.116 | MOLM-13 | 1 |
Data from ChEMBL 36 via Core Engine