Compound Detail
CHEMBL2063324
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O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)[nH]n2)cc1)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2063324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWOBEOJMSDHMFO-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
7
PK Parameters
13
Publications
0
Known Names
Molecular Properties
539.6
MW (Da)
5.23
ALogP
6
HBA
3
HBD
108.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 9.0 | 8.3333 | 1.0 | 3 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.92 | 6.92 | 120.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1380.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3126.13 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 16.2 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 5433.0 | nM | Rattus norvegicus |
| F | 5.0 | % | Rattus norvegicus |
| T1/2 | 6.2 | hr | Rattus norvegicus |
| Vd | 6.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of FLT3 autophosphorylation in human MV4-11 cells after 2 hrs by West... | 22726931 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of wild type FLT3 | 22726931 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of wild type GST tagged FLT3 kinase (567 to 993) (unknown origin) tra... | 23618709 |
| Vascular endothelial growth factor receptor 1 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of VEGFR1 | 22726931 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of VEGFR2 | 22726931 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of recombinant GST tagged VEGFR2 (789 to 1356) (unknown origin) trans... | 23618709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22726931 | 10.1016/j.bmcl.2012.05.116 | Rattus norvegicus | 7 |
| 22726931 | 10.1016/j.bmcl.2012.05.116 | Receptor-type tyrosine-protein kinase FLT3 | 3 |
| 22726931 | 10.1016/j.bmcl.2012.05.116 | MOLM-13 | 3 |
| 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 | MV4-11 | 1 |
| 22726931 | 10.1016/j.bmcl.2012.05.116 | Plasma | 1 |
| 22726931 | 10.1016/j.bmcl.2012.05.116 | Mus musculus | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | MOLM-13 | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Aurora kinase A | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Vascular endothelial growth factor receptor 2 | 1 |
| 23618709 | 10.1016/j.bmc.2013.03.083 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
Data from ChEMBL 36 via Core Engine