Compound Detail
CHEMBL5598288
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Basic Information
| ChEMBL ID | CHEMBL5598288 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVLWDVXAVQTEGW-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
391.9
MW (Da)
3.33
ALogP
3
HBA
2
HBD
82.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.66
Kd 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | Kd | 7.1 | 7.1 | 79.0 | 1 |
| Aurora kinase A/Targeting protein for Xklp2 CHEMBL3883304 | Kd | 7.0 | 7.0 | 100.0 | 1 |
| Aurora kinase A/Targeting protein for Xklp2 CHEMBL3883304 | EC50 | 5.66 | 5.41 | 2200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | Kd | = | 79.0 | nM | 7.1 | Binding affinity to 6-His-tagged human Aurora A (126 to 390 residues) expressed ... | 39190548 |
| Aurora kinase A/Targeting protein for Xklp2 | Kd | = | 100.0 | nM | 7.0 | Inhibition of 6-His-tagged human Aurora A (126 to 390 residues) expressed in Esc... | 39190548 |
| Aurora kinase A/Targeting protein for Xklp2 | EC50 | = | 2200.0 | nM | 5.66 | Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells asse... | 39190548 |
| Aurora kinase A/Targeting protein for Xklp2 | EC50 | = | 6900.0 | nM | 5.16 | Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells asse... | 39190548 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39190548 | 10.1021/acs.jmedchem.4c01165 | Aurora kinase A/Targeting protein for Xklp2 | 3 |
| 39190548 | 10.1021/acs.jmedchem.4c01165 | Aurora kinase A | 1 |
| 39190548 | 10.1021/acs.jmedchem.4c01165 | Unchecked | 1 |
| 39190548 | 10.1021/acs.jmedchem.4c01165 | Jurkat | 1 |
| 39190548 | 10.1021/acs.jmedchem.4c01165 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine