Compound Detail
CHEMBL424899
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COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN1CCC[C@@H]1CO
Basic Information
| ChEMBL ID | CHEMBL424899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQYOZDZCDXQDRZ-OAQYLSRUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
3.65
ALogP
9
HBA
4
HBD
137.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Aurora kinase A CHEMBL4722 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| SW-620 CHEMBL612262 | Ki | 6.48 | 6.48 | 330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | Ki | = | 1.0 | nM | 9.0 | Inhibition of human recombinant Aurora B | 17373783 |
| Aurora kinase A | Ki | = | 110.0 | nM | 6.96 | Inhibition of human recombinant Aurora A | 17373783 |
| SW-620 | Ki | = | 330.0 | nM | 6.48 | inhibition of histone-H3 phosphorylation following 24 hr incubation in SW620 tum... | 17373783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17373783 | 10.1021/jm061335f | Aurora kinase B | 1 |
| 17373783 | 10.1021/jm061335f | Aurora kinase A | 1 |
| 17373783 | 10.1021/jm061335f | ADMET | 1 |
| 17373783 | 10.1021/jm061335f | SW-620 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine