Compound Detail
CHEMBL2170590
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Basic Information
| ChEMBL ID | CHEMBL2170590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKDRRZIRAAABEN-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
452.9
MW (Da)
3.68
ALogP
7
HBA
3
HBD
91.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 7.55 | 6.37 | 28.1 | 4 |
| Aurora kinase B CHEMBL2185 | IC50 | 6.63 | 6.315 | 232.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 28.1 | nM | 7.55 | In Vitro Aurora A Activity Assay (DiscoverX): Reactions were carried out at room... | - |
| Aurora kinase A | IC50 | = | 216.0 | nM | 6.67 | Inhibition of Aurora A kinase expressed in Escherichia coli using LRRASLG as sub... | 22803810 |
| Aurora kinase B | IC50 | = | 232.0 | nM | 6.63 | 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 | = | 1000.0 | nM | 6.0 | Inhibition of autophosphorylation of Aurora A kinase at Thr288 in human MDA-MB-4... | 22803810 |
| Aurora kinase A | IC50 | = | 5500.0 | nM | 5.26 | In Vivo Aurora A inhibitory Assay ( MDA-MB-468): Specifically, MDA-MB-468 cells ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22803810 | 10.1021/jm300334d | Aurora kinase B | 2 |
| 22803810 | 10.1021/jm300334d | Aurora kinase A | 2 |
Data from ChEMBL 36 via Core Engine