Compound Detail
CHEMBL3945581
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Fc1c(O[C@H]2CC[C@](Cc3cccc(Nc4cc[nH]n4)n3)(c3nncs3)CC2)cccc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3945581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJDYHJPLCHRKEK-QXONSOMPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
6.06
ALogP
7
HBA
2
HBD
88.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Aurora kinase B/Inner centromere protein CHEMBL3430907 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 2.4 | nM | 8.62 | Inhibition of human N-terminal His-tagged Aurora A expressed in Escherichia coli... | - |
| Aurora kinase B/Inner centromere protein | IC50 | = | 220.0 | nM | 6.66 | Inhibition of human full-length N-terminal GST-tagged Aurora B/His-tagged INCENP... | - |
Data from ChEMBL 36 via Core Engine