Compound Detail
CHEMBL4470693
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COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(CCO)CC5)cc4)n[nH]c3c1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4470693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRDPUQGHWRZOIL-QCDSWUKFSA-N |
3
Targets
3
Activities
1
Assay Types
9
PK Parameters
13
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
3.73
ALogP
6
HBA
3
HBD
93.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 CHEMBL3788 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 270.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 220.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 130.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 76.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 490.57 | nM | Mus musculus |
| F | 11.0 | % | Rattus norvegicus |
| T1/2 | 0.4667 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK4 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of PLK4 (unknown origin) | 27592744 |
| Aurora kinase B | IC50 | = | 7.0 | nM | 8.15 | Inhibition of AURKB (unknown origin) | 27592744 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 77.0 | nM | 7.11 | Inhibition of FLT3 (unknown origin) | 27592744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27592744 | 10.1016/j.bmcl.2016.08.063 | ADMET | 9 |
| 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 |
| 27592744 | 10.1016/j.bmcl.2016.08.063 | Vascular endothelial growth factor receptor 2 | 1 |
| 27592744 | 10.1016/j.bmcl.2016.08.063 | Aurora kinase A | 1 |
| 27592744 | 10.1016/j.bmcl.2016.08.063 | Aurora kinase B | 1 |
| 27592744 | 10.1016/j.bmcl.2016.08.063 | MCF7 | 1 |
| 27592744 | 10.1016/j.bmcl.2016.08.063 | HCC1954 | 1 |
| 27592744 | 10.1016/j.bmcl.2016.08.063 | No relevant target | 1 |
| 27592744 | 10.1016/j.bmcl.2016.08.063 | Cytochrome P450 2C9 | 1 |
| 27592744 | 10.1016/j.bmcl.2016.08.063 | Cytochrome P450 2C19 | 1 |
| 27592744 | 10.1016/j.bmcl.2016.08.063 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine