Compound Detail
CHEMBL3979540
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O=C(O)C(F)(F)F.O=c1[nH]nc([C@]2(Cc3cccc(Nc4cc[nH]n4)n3)CC[C@@H](S(=O)(=O)c3cccc(Cl)c3Cl)CC2)o1
Basic Information
| ChEMBL ID | CHEMBL3979540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUXFAKBQGPOLAW-IGVGDGLPSA-N |
| Parent Compound | CHEMBL3990792 |
| Active Moiety | CHEMBL3990792 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
549.4
MW (Da)
4.43
ALogP
8
HBA
3
HBD
146.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 9.37 | 9.37 | 0.4 | 1 |
| Aurora kinase B/Inner centromere protein CHEMBL3430907 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 0.43 | nM | 9.37 | Inhibition of human N-terminal His-tagged Aurora A expressed in Escherichia coli... | - |
| Aurora kinase B/Inner centromere protein | IC50 | = | 370.0 | nM | 6.43 | Inhibition of human full-length N-terminal GST-tagged Aurora B/His-tagged INCENP... | - |
| NON-PROTEIN TARGET | IC50 | = | 1130.0 | nM | 5.95 | Cytotoxicity against human HeLaS3 cells assessed as cell growth inhibition after... | - |
Data from ChEMBL 36 via Core Engine