Compound Detail
CHEMBL382667
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COc1cc2c(Nc3cnc(NC(=O)c4ccc(F)c(Cl)c4)nc3)ncnc2cc1OCCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL382667 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBJQXZRQUYWVJO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
568.0
MW (Da)
4.32
ALogP
10
HBA
2
HBD
123.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 9.82 | 9.82 | 0.1 | 2 |
| MCF7 CHEMBL387 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.004 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 0.15 | nM | 9.82 | Inhibitory activity against Aurora A | 16337122 |
| Aurora kinase A | IC50 | = | 0.15 | nM | 9.82 | Inhibition of Aurora A | 16884290 |
| MCF7 | IC50 | = | 20.0 | nM | 7.7 | Antiproliferative activity against MCF7 cell line | 16337122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16337122 | 10.1016/j.bmcl.2005.11.053 | Aurora kinase A | 1 |
| 16337122 | 10.1016/j.bmcl.2005.11.053 | Rattus norvegicus | 1 |
| 16337122 | 10.1016/j.bmcl.2005.11.053 | No relevant target | 1 |
| 16337122 | 10.1016/j.bmcl.2005.11.053 | MCF7 | 1 |
| 16884290 | 10.1021/jm060522a | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine