Compound Detail
CHEMBL3892660
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Cl.O=C(O)[C@]1(Cc2cc(Br)cc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
Basic Information
| ChEMBL ID | CHEMBL3892660 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFKHTRIHTHFUPY-PGIBDOGXSA-N |
| Parent Compound | CHEMBL3990738 |
| Active Moiety | CHEMBL3990738 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
540.8
MW (Da)
6.47
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
| Aurora kinase B/Inner centromere protein CHEMBL3430907 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 0.09 | nM | 10.05 | Inhibition of human N-terminal His-tagged Aurora A expressed in Escherichia coli... | - |
| Aurora kinase B/Inner centromere protein | IC50 | = | 95.0 | nM | 7.02 | Inhibition of human full-length N-terminal GST-tagged Aurora B/His-tagged INCENP... | - |
Data from ChEMBL 36 via Core Engine