Compound Detail
CHEMBL3353349
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CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccc(OC(F)F)cc45)ccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL3353349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JILOKERUAWMFHD-ZYHKEOPXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
5.77
ALogP
4
HBA
2
HBD
70.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in ... | 24867403 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay | 24867403 |
| Aurora kinase B | IC50 | = | 33.0 | nM | 7.48 | Inhibition of AURKB (unknown origin) by FRET-based homogeneous assay | 24867403 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of KDR (unknown origin) by FRET-based homogeneous assay | 24867403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24867403 | 10.1021/jm5005336 | Unchecked | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine