Compound Detail
CHEMBL417941
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Basic Information
| ChEMBL ID | CHEMBL417941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMFXBOGXTNAKKW-XYOKQWHBSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
286.3
MW (Da)
2.45
ALogP
4
HBA
3
HBD
93.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.8 | 5.27 | 1600.0 | 4 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 4.77 | 4.77 | 16982.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of polyGAT phosphorylation | 1676428 |
| Epidermal growth factor receptor | IC50 | = | 5888.44 | nM | 5.23 | Inhibitory activity against epidermal growth factor receptor (EGFR) | 14561085 |
| Epidermal growth factor receptor | IC50 | = | 5900.0 | nM | 5.23 | In vitro inhibition of HER1 autophosphorylation. | 1676428 |
| Epidermal growth factor receptor | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of HER14 (human EGFR overexpressing) cell proliferation. | 1676428 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 16982.44 | nM | 4.77 | Inhibitory activity tested against protein kinase HER-2 | 14561085 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 17000.0 | nM | 4.77 | In vitro inhibition of ERBB2 receptor kinase autophosphorylation. | 1676428 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1676428 | 10.1021/jm00110a022 | Epidermal growth factor receptor | 3 |
| 14561085 | 10.1021/jm030065n | Epidermal growth factor receptor | 1 |
| 14561085 | 10.1021/jm030065n | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 1676428 | 10.1021/jm00110a022 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 1676428 | 10.1021/jm00110a022 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine