Compound Detail
CHEMBL204217
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CCc1ccc(C(=O)Nc2ncc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC)cc34)cn2)cc1
Basic Information
| ChEMBL ID | CHEMBL204217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBUXDQRKRMIKFT-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
4.09
ALogP
10
HBA
2
HBD
123.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 7.07 | 7.07 | 85.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 85.0 | nM | 7.07 | Inhibitory activity against Aurora A | 16337122 |
| Aurora kinase A | IC50 | = | 85.0 | nM | 7.07 | Inhibition of Aurora A | 16884290 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16337122 | 10.1016/j.bmcl.2005.11.053 | Aurora kinase A | 1 |
| 16884290 | 10.1021/jm060522a | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine