Compound Detail
CHEMBL557682
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Basic Information
| ChEMBL ID | CHEMBL557682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBXVVXZXFOFHSU-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
4.81
ALogP
7
HBA
3
HBD
108.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.41
IC50 1 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Aurora kinase B CHEMBL2185 | Ki | 7.28 | 7.28 | 52.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | Ki | = | 3.9 | nM | 8.41 | Inhibition of Aurora-A by coupled assay | 19447622 |
| Aurora kinase B | Ki | = | 52.0 | nM | 7.28 | Inhibition of Aurora-B | 19447622 |
| COLO 205 | IC50 | = | 470.0 | nM | 6.33 | Antiproliferative activity against human COLO205 cells by [3H]thymidine uptake a... | 19447622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19447622 | 10.1016/j.bmcl.2009.04.136 | No relevant target | 1 |
| 19447622 | 10.1016/j.bmcl.2009.04.136 | Aurora kinase A | 1 |
| 19447622 | 10.1016/j.bmcl.2009.04.136 | Aurora kinase B | 1 |
| 19447622 | 10.1016/j.bmcl.2009.04.136 | COLO 205 | 1 |
Data from ChEMBL 36 via Core Engine