Compound Detail
CHEMBL3353358
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COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4cc(F)c(CN5CCOCC5)c(F)c4)n[nH]c3c1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL3353358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZFYLZWGFGEELR-RQUXZYNKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
5.23
ALogP
5
HBA
2
HBD
79.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 | IC50 | = | 3.4 | nM | 8.47 | Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in ... | 24867403 |
| Aurora kinase B | IC50 | = | 51.0 | nM | 7.29 | Inhibition of AURKB (unknown origin) by FRET-based homogeneous assay | 24867403 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay | 24867403 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of KDR (unknown origin) by FRET-based homogeneous assay | 24867403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24867403 | 10.1021/jm5005336 | Aurora kinase B | 1 |
| 24867403 | 10.1021/jm5005336 | Unchecked | 1 |
| 24867403 | 10.1021/jm5005336 | MCF7 | 1 |
| 24867403 | 10.1021/jm5005336 | Serine/threonine-protein kinase PLK4 | 1 |
| 24867403 | 10.1021/jm5005336 | MDA-MB-468 | 1 |
| 24867403 | 10.1021/jm5005336 | MDA-MB-231 | 1 |
| 24867403 | 10.1021/jm5005336 | NON-PROTEIN TARGET | 1 |
| 24867403 | 10.1021/jm5005336 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 24867403 | 10.1021/jm5005336 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine