Compound Detail
CHEMBL1085626
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Basic Information
| ChEMBL ID | CHEMBL1085626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIFHQQKDNLBDGL-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
367.5
MW (Da)
3.80
ALogP
7
HBA
1
HBD
63.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.4
IC50 3 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Aurora kinase B CHEMBL2185 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.48 | 6.48 | 332.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.06 | 6.06 | 871.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 5.98 | 5.98 | 1039.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | Ki | 5.66 | 5.66 | 2170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | Ki | = | 4.0 | nM | 8.4 | Inhibition of human recombinant Aurora A after 30 mins | 20462263 |
| Aurora kinase B | Ki | = | 9.0 | nM | 8.05 | Inhibition of human recombinant Aurora B after 60 mins | 20462263 |
| A2780 | IC50 | = | 332.0 | nM | 6.48 | Cytotoxicity against human A2780 cells after 96 hrs by MTT assay | 20462263 |
| Unchecked | IC50 | = | 860.0 | nM | 6.07 | Inhibition of Aurora kinase in human A549 cells assessed as concentration requir... | 20462263 |
| MIA PaCa-2 | IC50 | = | 871.0 | nM | 6.06 | Cytotoxicity against human MIAPaCa2 cells after 96 hrs by MTT assay | 20462263 |
| Cyclin-dependent kinase 2 | Ki | = | 1039.0 | nM | 5.98 | Inhibition of CDK2 | 20462263 |
| Cyclin-dependent kinase 4 | Ki | = | 2170.0 | nM | 5.66 | Inhibition of CDK4 | 20462263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20462263 | 10.1021/jm901913s | Unchecked | 13 |
| 20462263 | 10.1021/jm901913s | MCF7 | 1 |
| 20462263 | 10.1021/jm901913s | MIA PaCa-2 | 1 |
| 20462263 | 10.1021/jm901913s | A2780 | 1 |
| 20462263 | 10.1021/jm901913s | Cyclin-dependent kinase 9 | 1 |
| 20462263 | 10.1021/jm901913s | Cyclin-dependent kinase 7 | 1 |
| 20462263 | 10.1021/jm901913s | Cyclin-dependent kinase 4 | 1 |
| 20462263 | 10.1021/jm901913s | Cyclin-dependent kinase 2 | 1 |
| 20462263 | 10.1021/jm901913s | Cyclin-dependent kinase 1 | 1 |
| 20462263 | 10.1021/jm901913s | Aurora kinase B | 1 |
| 20462263 | 10.1021/jm901913s | Aurora kinase A | 1 |
Data from ChEMBL 36 via Core Engine