Compound Detail
CHEMBL3967012
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Fc1c(Cl)cccc1O[C@H]1CC[C@](Cc2cccc(Nc3cc[nH]n3)n2)(c2n[nH]c(=S)o2)CC1
Basic Information
| ChEMBL ID | CHEMBL3967012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCVWAVHQVAZAKZ-CWSKOGRWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
501.0
MW (Da)
5.89
ALogP
7
HBA
3
HBD
104.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 9.92 | 9.92 | 0.1 | 1 |
| Aurora kinase B/Inner centromere protein CHEMBL3430907 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.94 | 5.94 | 1150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 0.12 | nM | 9.92 | Inhibition of human N-terminal His-tagged Aurora A expressed in Escherichia coli... | - |
| Aurora kinase B/Inner centromere protein | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human full-length N-terminal GST-tagged Aurora B/His-tagged INCENP... | - |
| NON-PROTEIN TARGET | IC50 | = | 1150.0 | nM | 5.94 | Cytotoxicity against human HeLaS3 cells assessed as cell growth inhibition after... | - |
Data from ChEMBL 36 via Core Engine