Compound Detail
CHEMBL2063331
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Cc1cc(COC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2)no1
Basic Information
| ChEMBL ID | CHEMBL2063331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRLMXJYNEGEVPP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
3.80
ALogP
8
HBA
3
HBD
128.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of wild type FLT3 | 22726931 |
| Vascular endothelial growth factor receptor 1 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of VEGFR1 | 22726931 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of VEGFR2 | 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