Compound Detail
CHEMBL3593289
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CCCCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(C)CC5)nc(C)n4)s3)cc2)no1
Basic Information
| ChEMBL ID | CHEMBL3593289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQHUJDHUHXTNQO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
547.7
MW (Da)
5.38
ALogP
10
HBA
3
HBD
124.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown or... | 26081023 |
| Aurora kinase A | IC50 | = | 38.0 | nM | 7.42 | Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unkn... | 26081023 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 55.0 | nM | 7.26 | Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unkno... | 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 | 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