Compound Detail
CHEMBL333454
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Basic Information
| ChEMBL ID | CHEMBL333454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIEHGIDXVHAXHW-VGOFMYFVSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
3.39
ALogP
5
HBA
2
HBD
96.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 5.78 | 5.78 | 1659.6 | 1 |
| Epidermal growth factor receptor and ErbB2 (HER1 and HER2) CHEMBL2111431 | IC50 | 5.78 | 5.78 | 1650.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.76 | 5.375 | 1737.8 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 1659.59 | nM | 5.78 | Inhibitory activity tested against protein kinase HER-2 | 14561085 |
| Epidermal growth factor receptor and ErbB2 (HER1 and HER2) | IC50 | = | 1650.0 | nM | 5.78 | Inhibitory concentration against ErbB2/neu (HER-2) by autophosphorylation | 7902440 |
| Epidermal growth factor receptor | IC50 | = | 1737.8 | nM | 5.76 | Inhibitory activity against epidermal growth factor receptor (EGFR) | 14561085 |
| Epidermal growth factor receptor | IC50 | = | 1750.0 | nM | 5.76 | Inhibitory concentration against EGF receptor by autophosphorylation | 7902440 |
| Epidermal growth factor receptor | IC50 | = | 8700.0 | nM | 5.06 | Inhibitory concentration against EGF receptor by polyGAT phosphorylation | 7902440 |
| Epidermal growth factor receptor | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of HER-14 (human EGFR overexpressing NIH3T3) cell proliferation | 7902440 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7902440 | 10.1021/jm00075a010 | 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 |
| 7902440 | 10.1021/jm00075a010 | Epidermal growth factor receptor and ErbB2 (HER1 and HER2) | 1 |
Data from ChEMBL 36 via Core Engine