Compound Detail
CHEMBL3354185
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Basic Information
| ChEMBL ID | CHEMBL3354185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBLSWPLVIPVELR-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
2.50
ALogP
8
HBA
3
HBD
120.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Ki 3 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Ki | 7.29 | 7.205 | 51.0 | 2 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.87 | 5.87 | 1360.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 5.49 | 5.49 | 3260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Ki | = | 51.0 | nM | 7.29 | Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughpu... | 25383627 |
| Epidermal growth factor receptor | Ki | = | 76.0 | nM | 7.12 | Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput bioche... | 25383627 |
| Cyclin-dependent kinase 2 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of CDK2 (unknown origin) | 25383627 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 1360.0 | nM | 5.87 | Inhibition of KDR (unknown origin) | 25383627 |
| Non-receptor tyrosine-protein kinase TYK2 | Ki | = | 3100.0 | nM | 5.51 | Inhibition of Tyk2 (unknown origin) | 25383627 |
| Aurora kinase B | IC50 | = | 3260.0 | nM | 5.49 | Inhibition of Aurora B (unknown origin) | 25383627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25383627 | 10.1021/jm501578n | Epidermal growth factor receptor | 2 |
| 25383627 | 10.1021/jm501578n | No relevant target | 2 |
| 25383627 | 10.1021/jm501578n | Unchecked | 1 |
| 25383627 | 10.1021/jm501578n | Aurora kinase B | 1 |
| 25383627 | 10.1021/jm501578n | Vascular endothelial growth factor receptor 2 | 1 |
| 25383627 | 10.1021/jm501578n | Cyclin-dependent kinase 2 | 1 |
| 25383627 | 10.1021/jm501578n | Tyrosine-protein kinase JAK2 | 1 |
| 25383627 | 10.1021/jm501578n | Non-receptor tyrosine-protein kinase TYK2 | 1 |
Data from ChEMBL 36 via Core Engine