Compound Detail
CHEMBL3593294
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CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)OCc5ccccc5)cc4)s3)nc(C)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL3593294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUYVQTSLRTWYEA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
529.7
MW (Da)
5.54
ALogP
9
HBA
2
HBD
95.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 66.0 | ng.hr.mL-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 | = | 83.0 | nM | 7.08 | Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown or... | 26081023 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unkno... | 26081023 |
| Aurora kinase A | IC50 | = | 320.0 | nM | 6.5 | Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unkn... | 26081023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26081023 | 10.1016/j.ejmech.2015.05.008 | Receptor-type tyrosine-protein kinase FLT3 | 2 |
| 26081023 | 10.1016/j.ejmech.2015.05.008 | Rattus norvegicus | 1 |
| 26081023 | 10.1016/j.ejmech.2015.05.008 | Aurora kinase A | 1 |
| 26081023 | 10.1016/j.ejmech.2015.05.008 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine