Compound Detail
CHEMBL513078
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Basic Information
| ChEMBL ID | CHEMBL513078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVJBRKUSNQZNKX-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
4.75
ALogP
7
HBA
3
HBD
91.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
EC50 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| HCT-116 CHEMBL394 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 9.0 | nM | 8.05 | Inhibition of Aurora A by radiometric assay | 18678489 |
| HCT-116 | EC50 | = | 19.0 | nM | 7.72 | Antiproliferative activity against human HCT116 cells assessed as BrdU incorpora... | 18678489 |
| Aurora kinase B | IC50 | = | 54.0 | nM | 7.27 | Inhibition of Aurora B by radiometric assay | 18678489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18678489 | 10.1016/j.bmcl.2008.07.073 | HCT-116 | 2 |
| 18678489 | 10.1016/j.bmcl.2008.07.073 | Aurora kinase A | 1 |
| 18678489 | 10.1016/j.bmcl.2008.07.073 | Aurora kinase B | 1 |
Data from ChEMBL 36 via Core Engine