Compound Detail
CHEMBL3354186
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Basic Information
| ChEMBL ID | CHEMBL3354186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYQLGVMUVCWJRA-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
3.10
ALogP
7
HBA
3
HBD
107.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Ki 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | Ki | 7.18 | 7.06 | 66.0 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.66 | 6.66 | 219.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 5.75 | 5.75 | 1770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of CDK2 (unknown origin) | 25383627 |
| Non-receptor tyrosine-protein kinase TYK2 | Ki | = | 36.0 | nM | 7.44 | Inhibition of Tyk2 (unknown origin) | 25383627 |
| Epidermal growth factor receptor | Ki | = | 66.0 | nM | 7.18 | Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput bioche... | 25383627 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 96.0 | nM | 7.02 | Inhibition of Jak2 (unknown origin) | 25383627 |
| Epidermal growth factor receptor | Ki | = | 114.0 | nM | 6.94 | Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughpu... | 25383627 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 219.0 | nM | 6.66 | Inhibition of KDR (unknown origin) | 25383627 |
| Aurora kinase B | IC50 | = | 1770.0 | nM | 5.75 | 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