Compound Detail
CHEMBL4461353
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COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCC(O)CC5)nc4)n[nH]c3c1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4461353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOUWRLIIMOCVBC-DWACAAAGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
3.97
ALogP
6
HBA
3
HBD
103.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of PLK4 (unknown origin) | 27592744 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of FLT3 (unknown origin) | 27592744 |
| 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 |
|---|---|---|---|
| 27592744 | 10.1016/j.bmcl.2016.08.063 | Serine/threonine-protein kinase PLK4 | 1 |
| 27592744 | 10.1016/j.bmcl.2016.08.063 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 27592744 | 10.1016/j.bmcl.2016.08.063 | MDA-MB-468 | 1 |
Data from ChEMBL 36 via Core Engine