Compound Detail
CHEMBL3353362
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O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCCC4)cc3)n[nH]c2c1
Basic Information
| ChEMBL ID | CHEMBL3353362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRDCBCOPUDYBCB-CUQMHDSBSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
6.10
ALogP
3
HBA
2
HBD
61.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | IC50 | 9.05 | 8.61 | 0.9 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 7.85 | 7.055 | 14.0 | 2 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of PLK4 (unknown origin) by ELISA | 25723005 |
| Serine/threonine-protein kinase PLK4 | IC50 | = | 6.7 | nM | 8.17 | Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in ... | 24867403 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of KDR (unknown origin) by FRET-based homogeneous assay | 24867403 |
| Aurora kinase B | IC50 | = | 14.0 | nM | 7.85 | Inhibition of AURKB (unknown origin) by FRET-based homogeneous assay | 24867403 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay | 24867403 |
| Aurora kinase B | IC50 | = | 550.0 | nM | 6.26 | Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24867403 | 10.1021/jm5005336 | Aurora kinase B | 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 |
| 25723005 | 10.1021/jm5005336 | Serine/threonine-protein kinase PLK4 | 1 |
| 25723005 | 10.1021/jm5005336 | MDA-MB-468 | 1 |
| 25723005 | 10.1021/jm5005336 | MCF7 | 1 |
| 25723005 | 10.1021/jm5005336 | HCC1954 | 1 |
| 25723005 | 10.1021/jm5005336 | MDA-MB-231 | 1 |
| 25723005 | 10.1021/jm5005336 | HMEC | 1 |
Data from ChEMBL 36 via Core Engine