Compound Detail
CHEMBL458421
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Basic Information
| ChEMBL ID | CHEMBL458421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDHHYPFBVYJHPN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
453.4
MW (Da)
3.71
ALogP
5
HBA
4
HBD
111.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 1.5 | nM | 8.82 | Inhibition of Aurora A | 19143567 |
| Aurora kinase B | IC50 | = | 2.6 | nM | 8.59 | Inhibition of Aurora B | 19143567 |
| HCT-116 | IC50 | = | 17.0 | nM | 7.77 | Cytotoxicity against human HCT116 cells assessed as number of colonies after 10 ... | 19143567 |
| Cyclin-dependent kinase 2 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of CDK2/Cyclin A | 19143567 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 290.0 | nM | 6.54 | Inhibition of CDK1/Cyclin B | 19143567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19143567 | 10.1021/jm800984v | HCT-116 | 2 |
| 19143567 | 10.1021/jm800984v | Plasma | 1 |
| 19143567 | 10.1021/jm800984v | No relevant target | 1 |
| 19143567 | 10.1021/jm800984v | Aurora kinase A | 1 |
| 19143567 | 10.1021/jm800984v | Aurora kinase B | 1 |
| 19143567 | 10.1021/jm800984v | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 19143567 | 10.1021/jm800984v | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine