Compound Detail
CHEMBL3354191
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Basic Information
| ChEMBL ID | CHEMBL3354191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRRRTSYISZLDQL-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
2.74
ALogP
9
HBA
2
HBD
107.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.92
IC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Ki | 7.92 | 7.2833 | 12.0 | 3 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.78 | 5.78 | 1660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Ki | = | 12.0 | nM | 7.92 | Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput bioche... | 25383627 |
| Epidermal growth factor receptor | Ki | = | 37.0 | nM | 7.43 | Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughpu... | 25383627 |
| Epidermal growth factor receptor | Ki | = | 317.0 | nM | 6.5 | Inhibition of wild-type EGFR (unknown origin) by high-throughput biochemical scr... | 25383627 |
| Cyclin-dependent kinase 2 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of CDK2 (unknown origin) | 25383627 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 1660.0 | nM | 5.78 | Inhibition of KDR (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 | Non-receptor tyrosine-protein kinase TYK2 | 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 |
| 25383627 | 10.1021/jm501578n | Mitogen-activated protein kinase kinase kinase kinase 4 | 1 |
| 25383627 | 10.1021/jm501578n | Misshapen-like kinase 1 | 1 |
| 25383627 | 10.1021/jm501578n | Serine/threonine-protein kinase 4 | 1 |
| 25383627 | 10.1021/jm501578n | Tyrosine-protein kinase receptor TYRO3 | 1 |
| 25383627 | 10.1021/jm501578n | Dual specificity protein kinase TTK | 1 |
| 25383627 | 10.1021/jm501578n | Serine/threonine-protein kinase 3 | 1 |
Data from ChEMBL 36 via Core Engine