Compound Detail
CHEMBL3354189
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Basic Information
| ChEMBL ID | CHEMBL3354189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYMFSZLMPVZBJV-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
4.30
ALogP
7
HBA
1
HBD
68.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.03
Ki 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Ki | 7.77 | 7.2433 | 17.0 | 3 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.65 | 6.65 | 225.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.64 | 5.64 | 2270.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 5.39 | 5.39 | 4030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Ki | = | 17.0 | nM | 7.77 | Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput bioche... | 25383627 |
| Epidermal growth factor receptor | Ki | = | 20.0 | nM | 7.7 | Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughpu... | 25383627 |
| Cyclin-dependent kinase 2 | IC50 | = | 93.0 | nM | 7.03 | Inhibition of CDK2 (unknown origin) | 25383627 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 225.0 | nM | 6.65 | Inhibition of Jak2 (unknown origin) | 25383627 |
| Epidermal growth factor receptor | Ki | = | 553.0 | nM | 6.26 | Inhibition of wild-type EGFR (unknown origin) by high-throughput biochemical scr... | 25383627 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 2270.0 | nM | 5.64 | Inhibition of KDR (unknown origin) | 25383627 |
| Aurora kinase B | IC50 | = | 4030.0 | nM | 5.39 | Inhibition of Aurora B (unknown origin) | 25383627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25383627 | 10.1021/jm501578n | Epidermal growth factor receptor | 3 |
| 25383627 | 10.1021/jm501578n | Unchecked | 2 |
| 25383627 | 10.1021/jm501578n | No relevant target | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine