Compound Detail
CHEMBL2170418
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Basic Information
| ChEMBL ID | CHEMBL2170418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQQWGLNBSUZDRG-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
399.2
MW (Da)
4.45
ALogP
7
HBA
3
HBD
104.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 8.52 | 7.02 | 3.0 | 2 |
| Aurora kinase B CHEMBL2185 | IC50 | 6.97 | 6.485 | 106.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 3.0 | nM | 8.52 | Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as sub... | 22803810 |
| Aurora kinase B | IC50 | = | 106.0 | nM | 6.97 | Inhibition of Aurora B by 33P minase hotspot assay | 22803810 |
| Aurora kinase B | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Aurora B kinase-mediated histone H3 phosphorylation at Ser10 in hu... | 22803810 |
| Aurora kinase A | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of autophosphorylation of Aurora A kinase at Thr288 in human MDA-MB-4... | 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