Compound Detail
CHEMBL2063323
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CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)n[nH]3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL2063323 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YADAQXVHBLKOIU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
4.51
ALogP
6
HBA
3
HBD
102.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of wild type FLT3 | 22726931 |
| Vascular endothelial growth factor receptor 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of VEGFR1 | 22726931 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of VEGFR2 | 22726931 |
| Aurora kinase A | IC50 | = | 880.0 | nM | 6.06 | 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