Compound Detail
CHEMBL1083150
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1083150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFNPREZASZQRTJ-UHFFFAOYSA-N |
10
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
4.00
ALogP
6
HBA
2
HBD
62.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.75
IC50 3 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Aurora kinase B CHEMBL2185 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.83 | 6.83 | 147.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.63 | 6.63 | 235.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 6.54 | 6.54 | 286.0 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | Ki | 6.46 | 6.46 | 348.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | Ki | 6.08 | 6.08 | 840.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | Ki | 6.04 | 6.04 | 909.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.75 | 5.75 | 1760.0 | 1 |
| Cyclin-dependent kinase 7 CHEMBL3055 | Ki | 5.37 | 5.37 | 4240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | Ki | = | 18.0 | nM | 7.75 | Inhibition of human recombinant Aurora A after 30 mins | 20462263 |
| Aurora kinase B | Ki | = | 33.0 | nM | 7.48 | Inhibition of human recombinant Aurora B after 60 mins | 20462263 |
| A2780 | IC50 | = | 147.0 | nM | 6.83 | Cytotoxicity against human A2780 cells after 96 hrs by MTT assay | 20462263 |
| MIA PaCa-2 | IC50 | = | 235.0 | nM | 6.63 | Cytotoxicity against human MIAPaCa2 cells after 96 hrs by MTT assay | 20462263 |
| Cyclin-dependent kinase 2 | Ki | = | 286.0 | nM | 6.54 | Inhibition of CDK2 | 20462263 |
| Cyclin-dependent kinase 9 | Ki | = | 348.0 | nM | 6.46 | Inhibition of CDK9 | 20462263 |
| Cyclin-dependent kinase 4 | Ki | = | 840.0 | nM | 6.08 | Inhibition of CDK4 | 20462263 |
| Cyclin-dependent kinase 1 | Ki | = | 909.0 | nM | 6.04 | Inhibition of CDK1 | 20462263 |
| Unchecked | IC50 | = | 1760.0 | nM | 5.75 | Inhibition of Aurora kinase in human A549 cells assessed as concentration requir... | 20462263 |
| Cyclin-dependent kinase 7 | Ki | = | 4240.0 | nM | 5.37 | Inhibition of CDK7 | 20462263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 20462263 | 10.1021/jm901913s | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine