Compound Detail
CHEMBL3353359
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CN1CCN(Cc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3353359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHVNNCGXWGZXJH-DAGBDIRBSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
4.86
ALogP
4
HBA
2
HBD
64.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 6.75 | 6.4233 | 180.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 580.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 388.06 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in ... | 24867403 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay | 24867403 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of KDR (unknown origin) by FRET-based homogeneous assay | 24867403 |
| Aurora kinase B | IC50 | = | 180.0 | nM | 6.75 | Inhibition of AURKB (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 ... | - |
| 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 | Mus musculus | 2 |
| 24867403 | 10.1021/jm5005336 | Unchecked | 2 |
| 24867403 | 10.1021/jm5005336 | Aurora kinase B | 1 |
| 24867403 | 10.1021/jm5005336 | Cytochrome P450 2D6 | 1 |
| 24867403 | 10.1021/jm5005336 | Cytochrome P450 3A4 | 1 |
| 24867403 | 10.1021/jm5005336 | Cytochrome P450 1A2 | 1 |
| 24867403 | 10.1021/jm5005336 | Cytochrome P450 2C9 | 1 |
| 24867403 | 10.1021/jm5005336 | Cytochrome P450 2C19 | 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