Compound Detail
CHEMBL3593293
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CCN1CCN(c2cc(Nc3ncc(-c4ccc(NS(=O)(=O)c5ccccc5)cc4)s3)nc(C)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL3593293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFPXSZDEOYAFBZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
535.7
MW (Da)
4.59
ALogP
9
HBA
2
HBD
103.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 43.0 | nM | 7.37 | Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unkn... | 26081023 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 54.0 | nM | 7.27 | Inhibition of recombinant human N-terminal 6x-His-tagged c-KIT (547 to 935 resid... | 30968693 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unkno... | 26081023 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 520.0 | nM | 6.28 | Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown or... | 26081023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26081023 | 10.1016/j.ejmech.2015.05.008 | Receptor-type tyrosine-protein kinase FLT3 | 2 |
| 30968693 | 10.1021/acs.jmedchem.8b01845 | GISTT1 | 2 |
| 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 |
| 30968693 | 10.1021/acs.jmedchem.8b01845 | Mast/stem cell growth factor receptor Kit | 1 |
Data from ChEMBL 36 via Core Engine