Compound Detail
CHEMBL2170416
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Basic Information
| ChEMBL ID | CHEMBL2170416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GADYBZMYJCZJLX-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
364.8
MW (Da)
3.80
ALogP
7
HBA
3
HBD
104.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.51
Kd 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 8.51 | 8.51 | 3.1 | 4 |
| Aurora kinase A CHEMBL4722 | Kd | 7.75 | 7.75 | 18.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 6.65 | 6.65 | 226.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 3.1 | nM | 8.51 | Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as sub... | 22803810 |
| Aurora kinase A | IC50 | = | 3.1 | nM | 8.51 | In Vitro Aurora A Activity Assay (DiscoverX): Reactions were carried out at room... | - |
| Aurora kinase A | IC50 | = | 3.1 | nM | 8.51 | Protein Crystallography Inhibitory Activity Assay: Aurora A was exchanged into 5... | - |
| Aurora kinase A | IC50 | = | 3.1 | nM | 8.51 | Isothermal titration calorimetry (ITC): The binding of inhibitors to Aurora A ki... | - |
| Aurora kinase A | Kd | = | 18.0 | nM | 7.75 | Isothermal titration calorimetry (ITC): The binding of inhibitors to Aurora A ki... | - |
| Aurora kinase B | IC50 | = | 226.0 | nM | 6.65 | Inhibition of Aurora B by 33P minase hotspot assay | 22803810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22803810 | 10.1021/jm300334d | Aurora kinase B | 2 |
| 22803810 | 10.1021/jm300334d | Aurora kinase A | 2 |
| 22803810 | 10.1021/jm300334d | Unchecked | 1 |
| 22803810 | 10.1021/jm300334d | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine