Compound Detail
CHEMBL1084630
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Basic Information
| ChEMBL ID | CHEMBL1084630 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBXAGBWPAVTLBI-UHFFFAOYSA-N |
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
3.92
ALogP
8
HBA
2
HBD
75.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.22
IC50 3 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Aurora kinase A CHEMBL4722 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 6.82 | 6.82 | 151.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.76 | 6.76 | 173.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | Ki | 6.71 | 6.71 | 196.0 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | Ki | 6.25 | 6.25 | 559.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | Ki | = | 6.0 | nM | 8.22 | Inhibition of human recombinant Aurora B after 60 mins | 20462263 |
| Aurora kinase A | Ki | = | 14.0 | nM | 7.85 | Inhibition of human recombinant Aurora A after 30 mins | 20462263 |
| A2780 | IC50 | = | 81.0 | nM | 7.09 | Cytotoxicity against human A2780 cells after 96 hrs by MTT assay | 20462263 |
| Cyclin-dependent kinase 2 | Ki | = | 151.0 | nM | 6.82 | Inhibition of CDK2 | 20462263 |
| MIA PaCa-2 | IC50 | = | 173.0 | nM | 6.76 | Cytotoxicity against human MIAPaCa2 cells after 96 hrs by MTT assay | 20462263 |
| Cyclin-dependent kinase 4 | Ki | = | 196.0 | nM | 6.71 | Inhibition of CDK4 | 20462263 |
| Cyclin-dependent kinase 9 | Ki | = | 559.0 | nM | 6.25 | Inhibition of CDK9 | 20462263 |
| Unchecked | IC50 | = | 570.0 | nM | 6.24 | Inhibition of Aurora kinase in human A549 cells assessed as concentration requir... | 20462263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20462263 | 10.1021/jm901913s | Unchecked | 3 |
| 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